2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid

C28H30ClNO4 — CID 10277460

IUPAC2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid
SMILESCc1cc(OCCCCCc2ccccc2)ccc1CCC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C28H30ClNO4/c1-20-18-24(34-17-7-3-6-10-21-8-4-2-5-9-21)14-11-22(20)12-16-27(31)30-23-13-15-26(29)25(19-23)28(32)33/h2,4-5,8-9,11,13-15,18-19H,3,6-7,10,12,16-17H2,1H3,(H,30,31)(H,32,33)
InChIKeyXAAIMCNPZUMPIR-UHFFFAOYSA-N
MW480.00 g/mol
LogP6.71
Rot. Bonds12

About 2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid

2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid (PubChem CID 10277460) has the molecular formula C28H30ClNO4 and a molecular weight of 480.00 g/mol. Its IUPAC name is 2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid
PubChem CID10277460
Molecular FormulaC28H30ClNO4
Molecular Weight480.00 g/mol
Exact Mass479.19
IUPAC Name2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid
SMILESCc1cc(OCCCCCc2ccccc2)ccc1CCC(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C28H30ClNO4/c1-20-18-24(34-17-7-3-6-10-21-8-4-2-5-9-21)14-11-22(20)12-16-27(31)30-23-13-15-26(29)25(19-23)28(32)33/h2,4-5,8-9,11,13-15,18-19H,3,6-7,10,12,16-17H2,1H3,(H,30,31)(H,32,33)
InChIKeyXAAIMCNPZUMPIR-UHFFFAOYSA-N
XLogP6.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.00
LogP ≤ 56.71
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 2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid (CID 10277460) is 2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid is Cc1cc(OCCCCCc2ccccc2)ccc1CCC(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid?
The InChIKey is XAAIMCNPZUMPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO4/c1-20-18-24(34-17-7-3-6-10-21-8-4-2-5-9-21)14-11-22(20)12-16-27(31)30-23-13-15-26(29)25(19-23)28(32)33/h2,4-5,8-9,11,13-15,18-19H,3,6-7,10,12,16-17H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid?
2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid has a molecular weight of 480.00 g/mol, XLogP of 6.71, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[2-methyl-4-(5-phenylpentoxy)phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 10277460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).