2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid

C25H21ClO5 — CID 21495626

IUPAC2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid
SMILESCc1c(CCC(C(=O)O)c2ccccc2C(=O)O)cccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClO5/c1-15-16(5-4-8-19(15)23(27)17-9-12-18(26)13-10-17)11-14-22(25(30)31)20-6-2-3-7-21(20)24(28)29/h2-10,12-13,22H,11,14H2,1H3,(H,28,29)(H,30,31)
InChIKeyHSUACBOERLLRND-UHFFFAOYSA-N
MW436.89 g/mol
LogP5.38
Rot. Bonds8

About 2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid

2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid (PubChem CID 21495626) has the molecular formula C25H21ClO5 and a molecular weight of 436.89 g/mol. Its IUPAC name is 2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid.

Molecular Properties

Compound Name2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid
PubChem CID21495626
Molecular FormulaC25H21ClO5
Molecular Weight436.89 g/mol
Exact Mass436.11
IUPAC Name2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid
SMILESCc1c(CCC(C(=O)O)c2ccccc2C(=O)O)cccc1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClO5/c1-15-16(5-4-8-19(15)23(27)17-9-12-18(26)13-10-17)11-14-22(25(30)31)20-6-2-3-7-21(20)24(28)29/h2-10,12-13,22H,11,14H2,1H3,(H,28,29)(H,30,31)
InChIKeyHSUACBOERLLRND-UHFFFAOYSA-N
XLogP5.38
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.89
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid?
The IUPAC name of 2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid (CID 21495626) is 2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid.
What is the SMILES notation for 2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid?
The canonical SMILES for 2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid is Cc1c(CCC(C(=O)O)c2ccccc2C(=O)O)cccc1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid?
The InChIKey is HSUACBOERLLRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClO5/c1-15-16(5-4-8-19(15)23(27)17-9-12-18(26)13-10-17)11-14-22(25(30)31)20-6-2-3-7-21(20)24(28)29/h2-10,12-13,22H,11,14H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid?
2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid has a molecular weight of 436.89 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxy-3-[3-(4-chlorobenzoyl)-2-methylphenyl]propyl]benzoic acid is sourced from PubChem (CID 21495626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).