4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid

C25H23NO6 — CID 126194604

IUPAC4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCOC(=O)c1cccc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C25H23NO6/c1-16-20(25(29)31-3)7-5-8-21(16)26-14-19-6-4-9-22(30-2)23(19)32-15-17-10-12-18(13-11-17)24(27)28/h4-14H,15H2,1-3H3,(H,27,28)/b26-14+
InChIKeyYNRIXCMVRUUMSD-VULFUBBASA-N
MW433.46 g/mol
LogP4.82
Rot. Bonds8

About 4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid

4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126194604) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is 4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126194604
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCOC(=O)c1cccc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C25H23NO6/c1-16-20(25(29)31-3)7-5-8-21(16)26-14-19-6-4-9-22(30-2)23(19)32-15-17-10-12-18(13-11-17)24(27)28/h4-14H,15H2,1-3H3,(H,27,28)/b26-14+
InChIKeyYNRIXCMVRUUMSD-VULFUBBASA-N
XLogP4.82
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126192850
4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid
CID 126193417
4-[[2-[(4-bromo-2-methylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193545
4-[[2-[(5-chloro-2-methylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193499
4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126192828
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-[(2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 23827129

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126194604) is 4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid is COC(=O)c1cccc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is YNRIXCMVRUUMSD-VULFUBBASA-N. The full InChI is InChI=1S/C25H23NO6/c1-16-20(25(29)31-3)7-5-8-21(16)26-14-19-6-4-9-22(30-2)23(19)32-15-17-10-12-18(13-11-17)24(27)28/h4-14H,15H2,1-3H3,(H,27,28)/b26-14+.
What are the key properties of 4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 433.46 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126194604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).