4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid

C33H32N2O6 — CID 175291233

IUPAC4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESCON=C(c1cccc(CN)c1)c1ccc(OCc2c(C)cccc2Cc2ccc(C(=O)O)cc2C(=O)O)c(C)c1
InChIInChI=1S/C33H32N2O6/c1-20-6-4-8-23(16-24-10-11-27(32(36)37)17-28(24)33(38)39)29(20)19-41-30-13-12-26(14-21(30)2)31(35-40-3)25-9-5-7-22(15-25)18-34/h4-15,17H,16,18-19,34H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyPFQHGPXYCLYIQE-UHFFFAOYSA-N
MW552.63 g/mol
LogP5.73
Rot. Bonds11

About 4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid

4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 175291233) has the molecular formula C33H32N2O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is 4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
PubChem CID175291233
Molecular FormulaC33H32N2O6
Molecular Weight552.63 g/mol
Exact Mass552.23
IUPAC Name4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESCON=C(c1cccc(CN)c1)c1ccc(OCc2c(C)cccc2Cc2ccc(C(=O)O)cc2C(=O)O)c(C)c1
InChIInChI=1S/C33H32N2O6/c1-20-6-4-8-23(16-24-10-11-27(32(36)37)17-28(24)33(38)39)29(20)19-41-30-13-12-26(14-21(30)2)31(35-40-3)25-9-5-7-22(15-25)18-34/h4-15,17H,16,18-19,34H2,1-3H3,(H,36,37)(H,38,39)
InChIKeyPFQHGPXYCLYIQE-UHFFFAOYSA-N
XLogP5.73
TPSA131.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[[4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174757627
4-[[2-[[4-(1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-ethylphenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174757188
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673935
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
1-[2-[[4-[C-(3-chlorophenyl)-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262035
4-[(2,3-difluorophenyl)methoxy]-3-methylbenzoic acid
CID 107674089
4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174778996
[3-methyl-4-[[2-methyl-6-(methylamino)phenyl]methoxy]phenyl]-phenylmethanone
CID 144659514
2-methoxyimino-2-[3-[(2-methylphenoxy)methyl]phenyl]acetyl chloride
CID 54494590
3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid
CID 113435752
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid (CID 175291233) is 4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid is CON=C(c1cccc(CN)c1)c1ccc(OCc2c(C)cccc2Cc2ccc(C(=O)O)cc2C(=O)O)c(C)c1.
What is the InChIKey of 4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is PFQHGPXYCLYIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O6/c1-20-6-4-8-23(16-24-10-11-27(32(36)37)17-28(24)33(38)39)29(20)19-41-30-13-12-26(14-21(30)2)31(35-40-3)25-9-5-7-22(15-25)18-34/h4-15,17H,16,18-19,34H2,1-3H3,(H,36,37)(H,38,39).
What are the key properties of 4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 552.63 g/mol, XLogP of 5.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-[C-[3-(aminomethyl)phenyl]-N-methoxycarbonimidoyl]-2-methylphenoxy]methyl]-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 175291233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).