4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid

C19H20ClNO4 — CID 10473774

IUPAC4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid
SMILESCc1cc(OCC(=O)Nc2cc(C(=O)O)ccc2Cl)ccc1C(C)C
InChIInChI=1S/C19H20ClNO4/c1-11(2)15-6-5-14(8-12(15)3)25-10-18(22)21-17-9-13(19(23)24)4-7-16(17)20/h4-9,11H,10H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyHKAMFJUYSIZQAL-UHFFFAOYSA-N
MW361.83 g/mol
LogP4.49
Rot. Bonds6

About 4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid

4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid (PubChem CID 10473774) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is 4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid
PubChem CID10473774
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid
SMILESCc1cc(OCC(=O)Nc2cc(C(=O)O)ccc2Cl)ccc1C(C)C
InChIInChI=1S/C19H20ClNO4/c1-11(2)15-6-5-14(8-12(15)3)25-10-18(22)21-17-9-13(19(23)24)4-7-16(17)20/h4-9,11H,10H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyHKAMFJUYSIZQAL-UHFFFAOYSA-N
XLogP4.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid (CID 10473774) is 4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid is Cc1cc(OCC(=O)Nc2cc(C(=O)O)ccc2Cl)ccc1C(C)C.
What is the InChIKey of 4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid?
The InChIKey is HKAMFJUYSIZQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-11(2)15-6-5-14(8-12(15)3)25-10-18(22)21-17-9-13(19(23)24)4-7-16(17)20/h4-9,11H,10H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid?
4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid has a molecular weight of 361.83 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 10473774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).