4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid

C111H130N2O27 — CID 172975930

IUPAC4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid
SMILESCC(=O)c1ccc(CCCC(=O)O)cc1.CCOC(=O)CCCc1ccc(C(C)=O)cc1.CCOC(=O)CCCc1ccccc1.COC(=O)c1ccc2c(c1)/C(=N/O)CCC2.COC(=O)c1ccc2c(c1)C(=O)CCC2.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CCC2.O=C(O)CCCc1ccc(C(=O)O)cc1.O=C(O)CCCc1ccccc1.O=C(O)c1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C17H23NO4.C14H18O3.C12H13NO3.C12H12O3.C12H14O3.C12H16O2.C11H12O4.C11H10O3.C10H12O2/c1-17(2,3)22-16(20)18-14-7-5-6-11-8-9-12(10-13(11)14)15(19)21-4;1-3-17-14(16)6-4-5-12-7-9-13(10-8-12)11(2)15;1-16-12(14)9-6-5-8-3-2-4-11(13-15)10(8)7-9;1-15-12(14)9-6-5-8-3-2-4-11(13)10(8)7-9;1-9(13)11-7-5-10(6-8-11)3-2-4-12(14)15;1-2-14-12(13)10-6-9-11-7-4-3-5-8-11;12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15;12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10;11-10(12)8-4-7-9-5-2-1-3-6-9/h8-10,14H,5-7H2,1-4H3,(H,18,20);7-10H,3-6H2,1-2H3;5-7,15H,2-4H2,1H3;5-7H,2-4H2,1H3;5-8H,2-4H2,1H3,(H,14,15);3-5,7-8H,2,6,9-10H2,1H3;4-7H,1-3H2,(H,12,13)(H,14,15);4-6H,1-3H2,(H,13,14);1-3,5-6H,4,7-8H2,(H,11,12)/b;;13-11+;;;;;;
InChIKeyMRUOQUPXZURPSY-YCJKGCFVSA-N
MW1924.25 g/mol
LogP20.79
Rot. Bonds30

About 4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid

4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid (PubChem CID 172975930) has the molecular formula C111H130N2O27 and a molecular weight of 1924.25 g/mol. Its IUPAC name is 4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid
PubChem CID172975930
Molecular FormulaC111H130N2O27
Molecular Weight1924.25 g/mol
Exact Mass1922.89
IUPAC Name4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid
SMILESCC(=O)c1ccc(CCCC(=O)O)cc1.CCOC(=O)CCCc1ccc(C(C)=O)cc1.CCOC(=O)CCCc1ccccc1.COC(=O)c1ccc2c(c1)/C(=N/O)CCC2.COC(=O)c1ccc2c(c1)C(=O)CCC2.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CCC2.O=C(O)CCCc1ccc(C(=O)O)cc1.O=C(O)CCCc1ccccc1.O=C(O)c1ccc2c(c1)C(=O)CCC2
InChIInChI=1S/C17H23NO4.C14H18O3.C12H13NO3.C12H12O3.C12H14O3.C12H16O2.C11H12O4.C11H10O3.C10H12O2/c1-17(2,3)22-16(20)18-14-7-5-6-11-8-9-12(10-13(11)14)15(19)21-4;1-3-17-14(16)6-4-5-12-7-9-13(10-8-12)11(2)15;1-16-12(14)9-6-5-8-3-2-4-11(13-15)10(8)7-9;1-15-12(14)9-6-5-8-3-2-4-11(13)10(8)7-9;1-9(13)11-7-5-10(6-8-11)3-2-4-12(14)15;1-2-14-12(13)10-6-9-11-7-4-3-5-8-11;12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15;12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10;11-10(12)8-4-7-9-5-2-1-3-6-9/h8-10,14H,5-7H2,1-4H3,(H,18,20);7-10H,3-6H2,1-2H3;5-7,15H,2-4H2,1H3;5-7H,2-4H2,1H3;5-8H,2-4H2,1H3,(H,14,15);3-5,7-8H,2,6,9-10H2,1H3;4-7H,1-3H2,(H,12,13)(H,14,15);4-6H,1-3H2,(H,13,14);1-3,5-6H,4,7-8H2,(H,11,12)/b;;13-11+;;;;;;
InChIKeyMRUOQUPXZURPSY-YCJKGCFVSA-N
XLogP20.79
TPSA457.20 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001924.25
LogP ≤ 520.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid?
The IUPAC name of 4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid (CID 172975930) is 4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid.
What is the SMILES notation for 4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid?
The canonical SMILES for 4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid is CC(=O)c1ccc(CCCC(=O)O)cc1.CCOC(=O)CCCc1ccc(C(C)=O)cc1.CCOC(=O)CCCc1ccccc1.COC(=O)c1ccc2c(c1)/C(=N/O)CCC2.COC(=O)c1ccc2c(c1)C(=O)CCC2.COC(=O)c1ccc2c(c1)C(NC(=O)OC(C)(C)C)CCC2.O=C(O)CCCc1ccc(C(=O)O)cc1.O=C(O)CCCc1ccccc1.O=C(O)c1ccc2c(c1)C(=O)CCC2.
What is the InChIKey of 4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid?
The InChIKey is MRUOQUPXZURPSY-YCJKGCFVSA-N. The full InChI is InChI=1S/C17H23NO4.C14H18O3.C12H13NO3.C12H12O3.C12H14O3.C12H16O2.C11H12O4.C11H10O3.C10H12O2/c1-17(2,3)22-16(20)18-14-7-5-6-11-8-9-12(10-13(11)14)15(19)21-4;1-3-17-14(16)6-4-5-12-7-9-13(10-8-12)11(2)15;1-16-12(14)9-6-5-8-3-2-4-11(13-15)10(8)7-9;1-15-12(14)9-6-5-8-3-2-4-11(13)10(8)7-9;1-9(13)11-7-5-10(6-8-11)3-2-4-12(14)15;1-2-14-12(13)10-6-9-11-7-4-3-5-8-11;12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15;12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10;11-10(12)8-4-7-9-5-2-1-3-6-9/h8-10,14H,5-7H2,1-4H3,(H,18,20);7-10H,3-6H2,1-2H3;5-7,15H,2-4H2,1H3;5-7H,2-4H2,1H3;5-8H,2-4H2,1H3,(H,14,15);3-5,7-8H,2,6,9-10H2,1H3;4-7H,1-3H2,(H,12,13)(H,14,15);4-6H,1-3H2,(H,13,14);1-3,5-6H,4,7-8H2,(H,11,12)/b;;13-11+;;;;;;.
What are the key properties of 4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid?
4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid has a molecular weight of 1924.25 g/mol, XLogP of 20.79, 30 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)butanoic acid;4-(3-carboxypropyl)benzoic acid;ethyl 4-(4-acetylphenyl)butanoate;ethyl 4-phenylbutanoate;methyl (8E)-8-hydroxyimino-6,7-dihydro-5H-naphthalene-2-carboxylate;methyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate;8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylic acid;4-phenylbutanoic acid is sourced from PubChem (CID 172975930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).