4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid

C24H21NO6 — CID 126192850

IUPAC4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCOC(=O)c1ccccc1/N=C/c1cccc(OC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H21NO6/c1-29-21-9-5-6-18(14-25-20-8-4-3-7-19(20)24(28)30-2)22(21)31-15-16-10-12-17(13-11-16)23(26)27/h3-14H,15H2,1-2H3,(H,26,27)/b25-14+
InChIKeyFJSPRDPJACJBSZ-AFUMVMLFSA-N
MW419.43 g/mol
LogP4.51
Rot. Bonds8

About 4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid

4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid (PubChem CID 126192850) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is 4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
PubChem CID126192850
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
SMILESCOC(=O)c1ccccc1/N=C/c1cccc(OC)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H21NO6/c1-29-21-9-5-6-18(14-25-20-8-4-3-7-19(20)24(28)30-2)22(21)31-15-16-10-12-17(13-11-16)23(26)27/h3-14H,15H2,1-2H3,(H,26,27)/b25-14+
InChIKeyFJSPRDPJACJBSZ-AFUMVMLFSA-N
XLogP4.51
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.51
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-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126194604
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-methoxy-6-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193154
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-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416
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-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid (CID 126192850) is 4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid is COC(=O)c1ccccc1/N=C/c1cccc(OC)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
The InChIKey is FJSPRDPJACJBSZ-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H21NO6/c1-29-21-9-5-6-18(14-25-20-8-4-3-7-19(20)24(28)30-2)22(21)31-15-16-10-12-17(13-11-16)23(26)27/h3-14H,15H2,1-2H3,(H,26,27)/b25-14+.
What are the key properties of 4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid?
4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid has a molecular weight of 419.43 g/mol, XLogP of 4.51, 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-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126192850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).