butyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate

C33H32N2O6 — CID 178064575

IUPACbutyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate
SMILESCCCCOC(=O)c1ccc(C(=O)Nc2ccc(OC)c(NC(=O)c3cccc(-c4ccc(O)cc4)c3)c2)cc1C
InChIInChI=1S/C33H32N2O6/c1-4-5-17-41-33(39)28-15-11-25(18-21(28)2)31(37)34-26-12-16-30(40-3)29(20-26)35-32(38)24-8-6-7-23(19-24)22-9-13-27(36)14-10-22/h6-16,18-20,36H,4-5,17H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyFLFXCWHORJNSIR-UHFFFAOYSA-N
MW552.63 g/mol
LogP6.84
Rot. Bonds10

About butyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate

butyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate (PubChem CID 178064575) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is butyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate.

Molecular Properties

Compound Namebutyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate
PubChem CID178064575
Molecular FormulaC33H32N2O6
Molecular Weight552.63 g/mol
Exact Mass552.23
IUPAC Namebutyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate
SMILESCCCCOC(=O)c1ccc(C(=O)Nc2ccc(OC)c(NC(=O)c3cccc(-c4ccc(O)cc4)c3)c2)cc1C
InChIInChI=1S/C33H32N2O6/c1-4-5-17-41-33(39)28-15-11-25(18-21(28)2)31(37)34-26-12-16-30(40-3)29(20-26)35-32(38)24-8-6-7-23(19-24)22-9-13-27(36)14-10-22/h6-16,18-20,36H,4-5,17H2,1-3H3,(H,34,37)(H,35,38)
InChIKeyFLFXCWHORJNSIR-UHFFFAOYSA-N
XLogP6.84
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl 4-[[3-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate
CID 178064462
butyl 2-[(3-methoxycarbonylbenzoyl)amino]benzoate
CID 108786656
2,2,2-trifluoroethyl 4-[[3-[[[3-(4-hydroxyphenyl)benzoyl]amino]methyl]phenyl]carbamoyl]-2-methylbenzoate
CID 178064703
butyl 4-[(3-chloro-4-methoxybenzoyl)amino]benzoate
CID 44871422
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
N-(3-amino-4-methoxyphenyl)-3-butoxybenzamide
CID 50878655
3-chloro-N-[4-methoxy-3-[(4-methoxybenzoyl)amino]phenyl]benzamide
CID 46323153
N-[3-[(2-chloroacetyl)amino]-4-methoxyphenyl]-4-phenylbenzamide
CID 90459234
3-bromo-4-butoxy-N-[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzamide
CID 4955844
4-butoxy-N-(3-chloro-4-methylphenyl)-3-methoxybenzamide
CID 2187837
4-butoxy-N-(3-fluoro-4-methylphenyl)-3-methoxybenzamide
CID 9216174
N-(3-acetamido-4-methoxyphenyl)-3-bromobenzamide
CID 35346015

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate?
The IUPAC name of butyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate (CID 178064575) is butyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate.
What is the SMILES notation for butyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate?
The canonical SMILES for butyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate is CCCCOC(=O)c1ccc(C(=O)Nc2ccc(OC)c(NC(=O)c3cccc(-c4ccc(O)cc4)c3)c2)cc1C.
What is the InChIKey of butyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate?
The InChIKey is FLFXCWHORJNSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6/c1-4-5-17-41-33(39)28-15-11-25(18-21(28)2)31(37)34-26-12-16-30(40-3)29(20-26)35-32(38)24-8-6-7-23(19-24)22-9-13-27(36)14-10-22/h6-16,18-20,36H,4-5,17H2,1-3H3,(H,34,37)(H,35,38).
What are the key properties of butyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate?
butyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate has a molecular weight of 552.63 g/mol, XLogP of 6.84, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[3-[[3-(4-hydroxyphenyl)benzoyl]amino]-4-methoxyphenyl]carbamoyl]-2-methylbenzoate is sourced from PubChem (CID 178064575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).