2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid

C27H23NO4 — CID 10646053

IUPAC2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid
SMILESCC(C)(C(=O)Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H23NO4/c1-27(2,26(31)28-24-10-6-5-9-23(24)25(29)30)20-12-15-21(16-13-20)32-22-14-11-18-7-3-4-8-19(18)17-22/h3-17H,1-2H3,(H,28,31)(H,29,30)
InChIKeyAYGXUSDXSHSQML-UHFFFAOYSA-N
MW425.48 g/mol
LogP6.25
Rot. Bonds6

About 2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid

2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid (PubChem CID 10646053) has the molecular formula C27H23NO4 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid
PubChem CID10646053
Molecular FormulaC27H23NO4
Molecular Weight425.48 g/mol
Exact Mass425.16
IUPAC Name2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid
SMILESCC(C)(C(=O)Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3ccccc3c2)cc1
InChIInChI=1S/C27H23NO4/c1-27(2,26(31)28-24-10-6-5-9-23(24)25(29)30)20-12-15-21(16-13-20)32-22-14-11-18-7-3-4-8-19(18)17-22/h3-17H,1-2H3,(H,28,31)(H,29,30)
InChIKeyAYGXUSDXSHSQML-UHFFFAOYSA-N
XLogP6.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[2-(4-methoxyphenyl)-2-methylpropanoyl]amino]benzoate
CID 113197630
2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-4-methoxybenzoic acid
CID 110451690
2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoic acid;methyl 2-[[2-[4-(6-hydroxynaphthalen-2-yl)oxyphenyl]acetyl]amino]benzoate
CID 160726685
2-[(2-methoxy-4-phenoxybenzoyl)amino]benzoic acid
CID 11990538
2-[[4-(3-chlorophenoxy)benzoyl]amino]benzoic acid
CID 11990480
2-[(4-methoxybenzoyl)amino]benzoic acid
CID 721421
2-bromo-4-naphthalen-2-yloxybenzoic acid
CID 107282443
N-(2-aminophenyl)-4-naphthalen-2-yloxybenzamide
CID 10760610
N-(2,5-dimethoxyphenyl)-2-methyl-2-phenylpropanamide
CID 13309485
3-naphthalen-2-yloxybenzoic acid
CID 10587676
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854
aniline;4-naphthalen-2-yloxybenzoic acid;4-naphthalen-2-yloxy-N-phenylbenzamide
CID 157366333

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid (CID 10646053) is 2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid is CC(C)(C(=O)Nc1ccccc1C(=O)O)c1ccc(Oc2ccc3ccccc3c2)cc1.
What is the InChIKey of 2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid?
The InChIKey is AYGXUSDXSHSQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4/c1-27(2,26(31)28-24-10-6-5-9-23(24)25(29)30)20-12-15-21(16-13-20)32-22-14-11-18-7-3-4-8-19(18)17-22/h3-17H,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid?
2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid has a molecular weight of 425.48 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-2-(4-naphthalen-2-yloxyphenyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 10646053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).