4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid

C22H20ClNO4 — CID 3588361

IUPAC4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(CNc2ccc(Cl)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20ClNO4/c1-27-21-12-16(13-24-19-9-7-18(23)8-10-19)4-11-20(21)28-14-15-2-5-17(6-3-15)22(25)26/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyGGHFPBMROZYAKK-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.24
Rot. Bonds8

About 4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 3588361) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is 4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid
PubChem CID3588361
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cc(CNc2ccc(Cl)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20ClNO4/c1-27-21-12-16(13-24-19-9-7-18(23)8-10-19)4-11-20(21)28-14-15-2-5-17(6-3-15)22(25)26/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyGGHFPBMROZYAKK-UHFFFAOYSA-N
XLogP5.24
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.86
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 17059033
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 99123787
4-[(4-ethyl-2-methoxyphenoxy)methyl]benzoic acid
CID 104637822
4-chloro-N-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]aniline
CID 3348285
N-(4-acetylphenyl)-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 2282296
4-[(4-chlorophenyl)methoxy]-3-methoxy-N'-phenylbenzohydrazide
CID 78774841
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-[(4-phenylmethoxyphenoxy)methyl]aniline
CID 50888447
3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
CID 155524951
4-chloro-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]benzamide
CID 55745020
1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone
CID 115576828
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylbutan-2-amine
CID 17210747
4-[(4-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 27678333

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 3588361) is 4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(CNc2ccc(Cl)cc2)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is GGHFPBMROZYAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-27-21-12-16(13-24-19-9-7-18(23)8-10-19)4-11-20(21)28-14-15-2-5-17(6-3-15)22(25)26/h2-12,24H,13-14H2,1H3,(H,25,26).
What are the key properties of 4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid?
4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 397.86 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 3588361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).