4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid

C21H18ClNO3 — CID 17059005

IUPAC4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NCc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C21H18ClNO3/c22-19-11-8-17(21(24)25)12-20(19)23-13-15-6-9-18(10-7-15)26-14-16-4-2-1-3-5-16/h1-12,23H,13-14H2,(H,24,25)
InChIKeyMUKFBQHXAMKJIH-UHFFFAOYSA-N
MW367.83 g/mol
LogP5.23
Rot. Bonds7

About 4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid

4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid (PubChem CID 17059005) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is 4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
PubChem CID17059005
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NCc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C21H18ClNO3/c22-19-11-8-17(21(24)25)12-20(19)23-13-15-6-9-18(10-7-15)26-14-16-4-2-1-3-5-16/h1-12,23H,13-14H2,(H,24,25)
InChIKeyMUKFBQHXAMKJIH-UHFFFAOYSA-N
XLogP5.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.83
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid (CID 17059005) is 4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid is O=C(O)c1ccc(Cl)c(NCc2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of 4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid?
The InChIKey is MUKFBQHXAMKJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c22-19-11-8-17(21(24)25)12-20(19)23-13-15-6-9-18(10-7-15)26-14-16-4-2-1-3-5-16/h1-12,23H,13-14H2,(H,24,25).
What are the key properties of 4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid?
4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid has a molecular weight of 367.83 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-phenylmethoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 17059005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).