methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid

C43H45NO9 — CID 158232322

IUPACmethyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)no2)cc1.CCCCCOc1ccc(C(=O)CC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C22H24O5.C21H21NO4/c1-3-4-5-14-27-19-12-10-17(11-13-19)21(24)15-20(23)16-6-8-18(9-7-16)22(25)26-2;1-2-3-4-13-25-18-11-9-16(10-12-18)20-14-19(22-26-20)15-5-7-17(8-6-15)21(23)24/h6-13H,3-5,14-15H2,1-2H3;5-12,14H,2-4,13H2,1H3,(H,23,24)
InChIKeyGENJNYVOASLVLN-UHFFFAOYSA-N
MW719.83 g/mol
LogP9.77
Rot. Bonds18

About methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid

methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid (PubChem CID 158232322) has the molecular formula C43H45NO9 and a molecular weight of 719.83 g/mol. Its IUPAC name is methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Namemethyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
PubChem CID158232322
Molecular FormulaC43H45NO9
Molecular Weight719.83 g/mol
Exact Mass719.31
IUPAC Namemethyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
SMILESCCCCCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)no2)cc1.CCCCCOc1ccc(C(=O)CC(=O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C22H24O5.C21H21NO4/c1-3-4-5-14-27-19-12-10-17(11-13-19)21(24)15-20(23)16-6-8-18(9-7-16)22(25)26-2;1-2-3-4-13-25-18-11-9-16(10-12-18)20-14-19(22-26-20)15-5-7-17(8-6-15)21(23)24/h6-13H,3-5,14-15H2,1-2H3;5-12,14H,2-4,13H2,1H3,(H,23,24)
InChIKeyGENJNYVOASLVLN-UHFFFAOYSA-N
XLogP9.77
TPSA142.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.83
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

phosphoroso 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
CID 121382191
benzotriazol-1-yl 4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoate;4-[5-(4-butoxyphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 161155612
3-(4-methylphenyl)-5-(4-pentoxyphenyl)-1,2-oxazole
CID 122432767
3-(4-bromophenyl)-5-(4-decoxyphenyl)-1,2-oxazole
CID 25227832
[(2S)-2,5-diaminopentanoyl] 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoate
CID 87174173
S-(5-methyl-1,3,4-thiadiazol-2-yl) 4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzenecarbothioate
CID 71510011
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
4-[4-[5-(4-decoxyphenyl)-1,2-oxazol-3-yl]phenyl]morpholine
CID 122376206
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
6-(4-pentoxyphenyl)pyridine-3-carboxylic acid
CID 12576503
(4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate
CID 102279891

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid (CID 158232322) is methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid is CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)no2)cc1.CCCCCOc1ccc(C(=O)CC(=O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is GENJNYVOASLVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5.C21H21NO4/c1-3-4-5-14-27-19-12-10-17(11-13-19)21(24)15-20(23)16-6-8-18(9-7-16)22(25)26-2;1-2-3-4-13-25-18-11-9-16(10-12-18)20-14-19(22-26-20)15-5-7-17(8-6-15)21(23)24/h6-13H,3-5,14-15H2,1-2H3;5-12,14H,2-4,13H2,1H3,(H,23,24).
What are the key properties of methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid?
methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 719.83 g/mol, XLogP of 9.77, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-oxo-3-(4-pentoxyphenyl)propanoyl]benzoate;4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 158232322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).