3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid

C24H23Cl2NO5 — CID 17059432

IUPAC3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2OC)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO5/c1-3-31-22-11-16(13-27-20-12-17(24(28)29)6-9-21(20)30-2)10-19(26)23(22)32-14-15-4-7-18(25)8-5-15/h4-12,27H,3,13-14H2,1-2H3,(H,28,29)
InChIKeyRQDVADVQGLWYCV-UHFFFAOYSA-N
MW476.36 g/mol
LogP6.29
Rot. Bonds10

About 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid

3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid (PubChem CID 17059432) has the molecular formula C24H23Cl2NO5 and a molecular weight of 476.36 g/mol. Its IUPAC name is 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
PubChem CID17059432
Molecular FormulaC24H23Cl2NO5
Molecular Weight476.36 g/mol
Exact Mass475.10
IUPAC Name3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid
SMILESCCOc1cc(CNc2cc(C(=O)O)ccc2OC)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H23Cl2NO5/c1-3-31-22-11-16(13-27-20-12-17(24(28)29)6-9-21(20)30-2)10-19(26)23(22)32-14-15-4-7-18(25)8-5-15/h4-12,27H,3,13-14H2,1-2H3,(H,28,29)
InChIKeyRQDVADVQGLWYCV-UHFFFAOYSA-N
XLogP6.29
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid with MolForge

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Related Compounds

3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylbenzoic acid
CID 17059427
4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17059428
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methoxybenzoic acid
CID 17059633
3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058778
3-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66544417
3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
methyl 3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682250
4-[(5-chloro-2-methoxyanilino)methyl]benzoic acid
CID 39398714
4-[[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17295331
4-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059463
4-chloro-3-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]benzoic acid
CID 17059033
2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527690

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid (CID 17059432) is 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid is CCOc1cc(CNc2cc(C(=O)O)ccc2OC)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid?
The InChIKey is RQDVADVQGLWYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO5/c1-3-31-22-11-16(13-27-20-12-17(24(28)29)6-9-21(20)30-2)10-19(26)23(22)32-14-15-4-7-18(25)8-5-15/h4-12,27H,3,13-14H2,1-2H3,(H,28,29).
What are the key properties of 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid?
3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid has a molecular weight of 476.36 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 17059432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).