2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid

C29H25NO3 — CID 59219180

IUPAC2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
SMILESC/C(=N\OCc1ccc(-c2ccccc2)cc1)c1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C29H25NO3/c1-21(30-33-20-22-10-12-26(13-11-22)25-7-3-2-4-8-25)24-14-16-27(17-15-24)28-9-5-6-23(18-28)19-29(31)32/h2-18H,19-20H2,1H3,(H,31,32)/b30-21+
InChIKeyVAMYUCHMWBKEJS-MWAVMZGNSA-N
MW435.52 g/mol
LogP6.59
Rot. Bonds8

About 2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid

2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid (PubChem CID 59219180) has the molecular formula C29H25NO3 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
PubChem CID59219180
Molecular FormulaC29H25NO3
Molecular Weight435.52 g/mol
Exact Mass435.18
IUPAC Name2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
SMILESC/C(=N\OCc1ccc(-c2ccccc2)cc1)c1ccc(-c2cccc(CC(=O)O)c2)cc1
InChIInChI=1S/C29H25NO3/c1-21(30-33-20-22-10-12-26(13-11-22)25-7-3-2-4-8-25)24-14-16-27(17-15-24)28-9-5-6-23(18-28)19-29(31)32/h2-18H,19-20H2,1H3,(H,31,32)/b30-21+
InChIKeyVAMYUCHMWBKEJS-MWAVMZGNSA-N
XLogP6.59
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[3-[4-[C-methyl-N-[(4-propan-2-ylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 72534054
2-[3-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 59219227
2-[3-[3-[N-[(4-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-4-methoxyphenyl]phenyl]acetic acid
CID 74010623
2-ethoxy-3-[3-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]propanoic acid
CID 25115788
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol
CID 58932623
2-[3-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834274
(E)-1-(4-bromophenyl)-N-phenylmethoxyethanimine
CID 71724198
2-[3-[4-methoxy-3-[(E)-C-methyl-N-[[3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]phenyl]acetic acid
CID 22930439
2-[3-(4-methoxy-3-phenylmethoxyphenyl)phenyl]acetic acid
CID 22930517
4-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]benzonitrile
CID 46566994
1-(4-ethoxyphenyl)-N-phenylmethoxyethanimine
CID 141463783

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid (CID 59219180) is 2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid is C/C(=N\OCc1ccc(-c2ccccc2)cc1)c1ccc(-c2cccc(CC(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?
The InChIKey is VAMYUCHMWBKEJS-MWAVMZGNSA-N. The full InChI is InChI=1S/C29H25NO3/c1-21(30-33-20-22-10-12-26(13-11-22)25-7-3-2-4-8-25)24-14-16-27(17-15-24)28-9-5-6-23(18-28)19-29(31)32/h2-18H,19-20H2,1H3,(H,31,32)/b30-21+.
What are the key properties of 2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid?
2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid has a molecular weight of 435.52 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 59219180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).