4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid

C23H19NO6 — CID 126193715

IUPAC4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=N/c2ccc(C(=O)O)cc2)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H19NO6/c1-29-20-4-2-3-18(13-24-19-11-9-17(10-12-19)23(27)28)21(20)30-14-15-5-7-16(8-6-15)22(25)26/h2-13H,14H2,1H3,(H,25,26)(H,27,28)/b24-13+
InChIKeyQVVVDNNENRDUPG-ZMOGYAJESA-N
MW405.41 g/mol
LogP4.42
Rot. Bonds8

About 4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126193715) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126193715
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=N/c2ccc(C(=O)O)cc2)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H19NO6/c1-29-20-4-2-3-18(13-24-19-11-9-17(10-12-19)23(27)28)21(20)30-14-15-5-7-16(8-6-15)22(25)26/h2-13H,14H2,1H3,(H,25,26)(H,27,28)/b24-13+
InChIKeyQVVVDNNENRDUPG-ZMOGYAJESA-N
XLogP4.42
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.42
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-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126192828
3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid
CID 126193417
4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126192850
4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126194604
4-[[2-[(5-chloro-2-methylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193499
4-[[2-[(4-bromo-2-methylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193545
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703
4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416
4-[[2-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193154
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-[(1,3-dioxoinden-2-ylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126192799

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126193715) is 4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cccc(/C=N/c2ccc(C(=O)O)cc2)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is QVVVDNNENRDUPG-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H19NO6/c1-29-20-4-2-3-18(13-24-19-11-9-17(10-12-19)23(27)28)21(20)30-14-15-5-7-16(8-6-15)22(25)26/h2-13H,14H2,1H3,(H,25,26)(H,27,28)/b24-13+.
What are the key properties of 4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 405.41 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126193715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).