3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid

C23H18ClNO6 — CID 126193417

IUPAC3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid
SMILESCOc1cccc(/C=N/c2cc(C(=O)O)ccc2Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18ClNO6/c1-30-20-4-2-3-17(12-25-19-11-16(23(28)29)9-10-18(19)24)21(20)31-13-14-5-7-15(8-6-14)22(26)27/h2-12H,13H2,1H3,(H,26,27)(H,28,29)/b25-12+
InChIKeyMZXVHNFAOJSRAF-BRJLIKDPSA-N
MW439.85 g/mol
LogP5.07
Rot. Bonds8

About 3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid

3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid (PubChem CID 126193417) has the molecular formula C23H18ClNO6 and a molecular weight of 439.85 g/mol. Its IUPAC name is 3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid
PubChem CID126193417
Molecular FormulaC23H18ClNO6
Molecular Weight439.85 g/mol
Exact Mass439.08
IUPAC Name3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid
SMILESCOc1cccc(/C=N/c2cc(C(=O)O)ccc2Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18ClNO6/c1-30-20-4-2-3-17(12-25-19-11-16(23(28)29)9-10-18(19)24)21(20)31-13-14-5-7-15(8-6-14)22(26)27/h2-12H,13H2,1H3,(H,26,27)(H,28,29)/b25-12+
InChIKeyMZXVHNFAOJSRAF-BRJLIKDPSA-N
XLogP5.07
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.85
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(5-chloro-2-methylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193499
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
4-[[2-[(4-bromo-2-methylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193545
4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126192850
4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126192828
4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126194604
4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703
4-[[2-methoxy-6-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193155
4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193213
4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193154
(NE)-N-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 42299994

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid?
The IUPAC name of 3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid (CID 126193417) is 3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid.
What is the SMILES notation for 3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid?
The canonical SMILES for 3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid is COc1cccc(/C=N/c2cc(C(=O)O)ccc2Cl)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid?
The InChIKey is MZXVHNFAOJSRAF-BRJLIKDPSA-N. The full InChI is InChI=1S/C23H18ClNO6/c1-30-20-4-2-3-17(12-25-19-11-16(23(28)29)9-10-18(19)24)21(20)31-13-14-5-7-15(8-6-14)22(26)27/h2-12H,13H2,1H3,(H,26,27)(H,28,29)/b25-12+.
What are the key properties of 3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid?
3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid has a molecular weight of 439.85 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid is sourced from PubChem (CID 126193417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).