2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid

C29H25NO4 — CID 11201791

IUPAC2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid
SMILESCC(C)c1cccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)c1
InChIInChI=1S/C29H25NO4/c1-19(2)20-9-8-10-21(17-20)24-16-15-22(18-27(24)34-23-11-4-3-5-12-23)28(31)30-26-14-7-6-13-25(26)29(32)33/h3-19H,1-2H3,(H,30,31)(H,32,33)
InChIKeyKVKLHVQKVMGVIS-UHFFFAOYSA-N
MW451.52 g/mol
LogP7.22
Rot. Bonds7

About 2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid

2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid (PubChem CID 11201791) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid
PubChem CID11201791
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Name2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid
SMILESCC(C)c1cccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)c1
InChIInChI=1S/C29H25NO4/c1-19(2)20-9-8-10-21(17-20)24-16-15-22(18-27(24)34-23-11-4-3-5-12-23)28(31)30-26-14-7-6-13-25(26)29(32)33/h3-19H,1-2H3,(H,30,31)(H,32,33)
InChIKeyKVKLHVQKVMGVIS-UHFFFAOYSA-N
XLogP7.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(4-hydroxyphenyl)-3-phenoxybenzoyl]amino]benzoic acid
CID 11418865
2-[[4-(3-chlorophenoxy)benzoyl]amino]benzoic acid
CID 11990480
2-[(4-methoxybenzoyl)amino]benzoic acid
CID 721421
2-[[3-[(3-ethoxybenzoyl)amino]benzoyl]amino]benzoic acid
CID 17297003
2-[(3-bromo-4-methoxybenzoyl)amino]benzoic acid
CID 43241988
2-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoic acid
CID 921374
2-[(4-bromo-3-phenoxybenzoyl)amino]-6-methoxybenzoic acid
CID 11419354
2-[(2-phenoxybenzoyl)amino]-N-propan-2-ylbenzamide
CID 1251991
2-[(2-methoxy-4-phenoxybenzoyl)amino]benzoic acid
CID 11990538
2-[[3-(2-phenoxyethoxy)benzoyl]amino]-N-propan-2-ylbenzamide
CID 4955048
ethane;2-[(4-hydroxybenzoyl)amino]benzoic acid
CID 143368686
2-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 63194782

Frequently Asked Questions

What is the IUPAC name of 2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid (CID 11201791) is 2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid is CC(C)c1cccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)c1.
What is the InChIKey of 2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid?
The InChIKey is KVKLHVQKVMGVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c1-19(2)20-9-8-10-21(17-20)24-16-15-22(18-27(24)34-23-11-4-3-5-12-23)28(31)30-26-14-7-6-13-25(26)29(32)33/h3-19H,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid?
2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid has a molecular weight of 451.52 g/mol, XLogP of 7.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-phenoxy-4-(3-propan-2-ylphenyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 11201791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).