4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid

C40H42N2O10S — CID 67677765

IUPAC4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid
SMILESCC(=O)c1ccc(CCCC(=O)O)cc1.CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12.O=C(O)CCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C14H16N2O4S.C14H12O3.C12H14O3/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)21(19,20)15-9-14(17)18;15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12;1-9(13)11-7-5-10(6-8-11)3-2-4-12(14)15/h3-8,15H,9H2,1-2H3,(H,17,18);1-6,9H,7-8H2,(H,16,17);5-8H,2-4H2,1H3,(H,14,15)
InChIKeyREDCUAFIWHXEOV-UHFFFAOYSA-N
MW742.85 g/mol
LogP6.45
Rot. Bonds14

About 4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid

4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid (PubChem CID 67677765) has the molecular formula C40H42N2O10S and a molecular weight of 742.85 g/mol. Its IUPAC name is 4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid
PubChem CID67677765
Molecular FormulaC40H42N2O10S
Molecular Weight742.85 g/mol
Exact Mass742.26
IUPAC Name4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid
SMILESCC(=O)c1ccc(CCCC(=O)O)cc1.CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12.O=C(O)CCC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C14H16N2O4S.C14H12O3.C12H14O3/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)21(19,20)15-9-14(17)18;15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12;1-9(13)11-7-5-10(6-8-11)3-2-4-12(14)15/h3-8,15H,9H2,1-2H3,(H,17,18);1-6,9H,7-8H2,(H,16,17);5-8H,2-4H2,1H3,(H,14,15)
InChIKeyREDCUAFIWHXEOV-UHFFFAOYSA-N
XLogP6.45
TPSA195.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.85
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid?
The IUPAC name of 4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid (CID 67677765) is 4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid is CC(=O)c1ccc(CCCC(=O)O)cc1.CN(C)c1cccc2c(S(=O)(=O)NCC(=O)O)cccc12.O=C(O)CCC(=O)c1ccc2ccccc2c1.
What is the InChIKey of 4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid?
The InChIKey is REDCUAFIWHXEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S.C14H12O3.C12H14O3/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)21(19,20)15-9-14(17)18;15-13(7-8-14(16)17)12-6-5-10-3-1-2-4-11(10)9-12;1-9(13)11-7-5-10(6-8-11)3-2-4-12(14)15/h3-8,15H,9H2,1-2H3,(H,17,18);1-6,9H,7-8H2,(H,16,17);5-8H,2-4H2,1H3,(H,14,15).
What are the key properties of 4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid?
4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid has a molecular weight of 742.85 g/mol, XLogP of 6.45, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenyl)butanoic acid;2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;4-naphthalen-2-yl-4-oxobutanoic acid is sourced from PubChem (CID 67677765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).