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

C22H20ClNO4 — CID 17059033

IUPAC4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESCOc1cc(CNc2cc(C(=O)O)ccc2Cl)ccc1OCc1ccccc1
InChIInChI=1S/C22H20ClNO4/c1-27-21-11-16(7-10-20(21)28-14-15-5-3-2-4-6-15)13-24-19-12-17(22(25)26)8-9-18(19)23/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyVLMYBOONWWSHFL-UHFFFAOYSA-N
MW397.86 g/mol
LogP5.24
Rot. Bonds8

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

4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid (PubChem CID 17059033) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is 4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
PubChem CID17059033
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
SMILESCOc1cc(CNc2cc(C(=O)O)ccc2Cl)ccc1OCc1ccccc1
InChIInChI=1S/C22H20ClNO4/c1-27-21-11-16(7-10-20(21)28-14-15-5-3-2-4-6-15)13-24-19-12-17(22(25)26)8-9-18(19)23/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyVLMYBOONWWSHFL-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

3-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methylamino]-4-chlorobenzoic acid
CID 66543115
4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059044
4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3588361
3-[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059209
4-chloro-3-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059529
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17059432
3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058778
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66543128
3-[[4-[2-(tert-butylamino)-2-oxoethoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058704
3-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylbenzoic acid
CID 17059795
4-[(4-ethyl-2-methoxyphenoxy)methyl]benzoic acid
CID 104637822
4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid (CID 17059033) is 4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid is COc1cc(CNc2cc(C(=O)O)ccc2Cl)ccc1OCc1ccccc1.
What is the InChIKey of 4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
The InChIKey is VLMYBOONWWSHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-27-21-11-16(7-10-20(21)28-14-15-5-3-2-4-6-15)13-24-19-12-17(22(25)26)8-9-18(19)23/h2-12,24H,13-14H2,1H3,(H,25,26).
What are the key properties of 4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid?
4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]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-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid is sourced from PubChem (CID 17059033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).