3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid

C29H32BrNO4 — CID 68868895

IUPAC3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
SMILESCCCCCCCOc1ccc(Br)cc1C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H32BrNO4/c1-2-3-4-5-9-18-35-27-17-16-24(30)19-25(27)29(34)31-26(20-28(32)33)23-14-12-22(13-15-23)21-10-7-6-8-11-21/h6-8,10-17,19,26H,2-5,9,18,20H2,1H3,(H,31,34)(H,32,33)
InChIKeyBZAWAXQYUWMZKM-UHFFFAOYSA-N
MW538.48 g/mol
LogP7.41
Rot. Bonds13

About 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid

3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 68868895) has the molecular formula C29H32BrNO4 and a molecular weight of 538.48 g/mol. Its IUPAC name is 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID68868895
Molecular FormulaC29H32BrNO4
Molecular Weight538.48 g/mol
Exact Mass537.15
IUPAC Name3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
SMILESCCCCCCCOc1ccc(Br)cc1C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H32BrNO4/c1-2-3-4-5-9-18-35-27-17-16-24(30)19-25(27)29(34)31-26(20-28(32)33)23-14-12-22(13-15-23)21-10-7-6-8-11-21/h6-8,10-17,19,26H,2-5,9,18,20H2,1H3,(H,31,34)(H,32,33)
InChIKeyBZAWAXQYUWMZKM-UHFFFAOYSA-N
XLogP7.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.48
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
CID 68869317
methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate
CID 58717842
5-bromo-2-butoxy-N'-(4-phenylbenzoyl)benzohydrazide
CID 17350206
5-bromo-2-ethoxy-N-(1-phenylpropyl)benzamide
CID 43911555
5-bromo-2-nonoxybenzoic acid
CID 43129492
methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate
CID 68860273
5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
5-bromo-2-hexoxy-N'-(2-methylbenzoyl)benzohydrazide
CID 17343483
5-bromo-2-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 17350044
N-(3-acetamidophenyl)-5-bromo-2-hexoxybenzamide
CID 17189846
5-bromo-N-hexadecyl-2-propoxybenzamide
CID 17351360

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid (CID 68868895) is 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid is CCCCCCCOc1ccc(Br)cc1C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is BZAWAXQYUWMZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrNO4/c1-2-3-4-5-9-18-35-27-17-16-24(30)19-25(27)29(34)31-26(20-28(32)33)23-14-12-22(13-15-23)21-10-7-6-8-11-21/h6-8,10-17,19,26H,2-5,9,18,20H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid?
3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 538.48 g/mol, XLogP of 7.41, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 68868895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).