4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid

C28H30ClNO4 — CID 58148753

IUPAC4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid
SMILESCCCCOc1ccc(Cl)cc1C(=O)NC(C)(C)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H30ClNO4/c1-4-5-16-34-25-15-14-23(29)17-24(25)26(31)30-28(2,3)18-19-6-8-20(9-7-19)21-10-12-22(13-11-21)27(32)33/h6-15,17H,4-5,16,18H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyOBDIKIKJLPCMQW-UHFFFAOYSA-N
MW480.00 g/mol
LogP6.64
Rot. Bonds10

About 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid

4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid (PubChem CID 58148753) has the molecular formula C28H30ClNO4 and a molecular weight of 480.00 g/mol. Its IUPAC name is 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid
PubChem CID58148753
Molecular FormulaC28H30ClNO4
Molecular Weight480.00 g/mol
Exact Mass479.19
IUPAC Name4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid
SMILESCCCCOc1ccc(Cl)cc1C(=O)NC(C)(C)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H30ClNO4/c1-4-5-16-34-25-15-14-23(29)17-24(25)26(31)30-28(2,3)18-19-6-8-20(9-7-19)21-10-12-22(13-11-21)27(32)33/h6-15,17H,4-5,16,18H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyOBDIKIKJLPCMQW-UHFFFAOYSA-N
XLogP6.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.00
LogP ≤ 56.64
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid (CID 58148753) is 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid is CCCCOc1ccc(Cl)cc1C(=O)NC(C)(C)Cc1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid?
The InChIKey is OBDIKIKJLPCMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO4/c1-4-5-16-34-25-15-14-23(29)17-24(25)26(31)30-28(2,3)18-19-6-8-20(9-7-19)21-10-12-22(13-11-21)27(32)33/h6-15,17H,4-5,16,18H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid?
4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid has a molecular weight of 480.00 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2-butoxy-5-chlorobenzoyl)amino]-2-methylpropyl]phenyl]benzoic acid is sourced from PubChem (CID 58148753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).