3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid

C36H35BrF3NO6 — CID 68869317

IUPAC3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
SMILESCCCCCCCOc1ccc(Br)cc1C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C36H35BrF3NO6/c1-2-3-4-5-8-21-45-32-20-15-26(37)22-30(32)35(44)41-31(23-34(42)43)25-13-11-24(12-14-25)29-9-6-7-10-33(29)46-27-16-18-28(19-17-27)47-36(38,39)40/h6-7,9-20,22,31H,2-5,8,21,23H2,1H3,(H,41,44)(H,42,43)
InChIKeyVHOHMMPTYOMLCR-UHFFFAOYSA-N
MW714.58 g/mol
LogP10.10
Rot. Bonds16

About 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid

3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid (PubChem CID 68869317) has the molecular formula C36H35BrF3NO6 and a molecular weight of 714.58 g/mol. Its IUPAC name is 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
PubChem CID68869317
Molecular FormulaC36H35BrF3NO6
Molecular Weight714.58 g/mol
Exact Mass713.16
IUPAC Name3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
SMILESCCCCCCCOc1ccc(Br)cc1C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C36H35BrF3NO6/c1-2-3-4-5-8-21-45-32-20-15-26(37)22-30(32)35(44)41-31(23-34(42)43)25-13-11-24(12-14-25)29-9-6-7-10-33(29)46-27-16-18-28(19-17-27)47-36(38,39)40/h6-7,9-20,22,31H,2-5,8,21,23H2,1H3,(H,41,44)(H,42,43)
InChIKeyVHOHMMPTYOMLCR-UHFFFAOYSA-N
XLogP10.10
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.58
LogP ≤ 510.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 68868895
3-[(5-bromo-2-piperidin-1-ylbenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 68871263
methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate
CID 58717842
methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58718064
(2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718054
4-[[4-bromo-2-[[(1S)-1-carboxy-2-[4-(2-phenoxyphenyl)phenyl]ethyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 58717689
methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate
CID 69205220
methyl (2S)-2-[[5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 11250745
3-(4-phenylphenyl)-3-[[6-[4-(trifluoromethoxy)phenoxy]isoquinoline-3-carbonyl]amino]propanoic acid
CID 68868530
(2S)-2-[[5-bromo-2-(cyclopropylmethoxy)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717597
5-bromo-2-ethoxy-N-(1-phenylpropyl)benzamide
CID 43911555
5-bromo-2-nonoxybenzoic acid
CID 43129492

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid (CID 68869317) is 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid is CCCCCCCOc1ccc(Br)cc1C(=O)NC(CC(=O)O)c1ccc(-c2ccccc2Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid?
The InChIKey is VHOHMMPTYOMLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35BrF3NO6/c1-2-3-4-5-8-21-45-32-20-15-26(37)22-30(32)35(44)41-31(23-34(42)43)25-13-11-24(12-14-25)29-9-6-7-10-33(29)46-27-16-18-28(19-17-27)47-36(38,39)40/h6-7,9-20,22,31H,2-5,8,21,23H2,1H3,(H,41,44)(H,42,43).
What are the key properties of 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid?
3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid has a molecular weight of 714.58 g/mol, XLogP of 10.10, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-heptoxybenzoyl)amino]-3-[4-[2-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 68869317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).