1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine

C29H30N2O7 — CID 159515207

IUPAC1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine
SMILESC.COc1ccc(C(=O)O)cc1.O=C(O)c1ccc(/C=[N+](\[O-])c2ccccc2)cc1.ONc1ccccc1
InChIInChI=1S/C14H11NO3.C8H8O3.C6H7NO.CH4/c16-14(17)12-8-6-11(7-9-12)10-15(18)13-4-2-1-3-5-13;1-11-7-4-2-6(3-5-7)8(9)10;8-7-6-4-2-1-3-5-6;/h1-10H,(H,16,17);2-5H,1H3,(H,9,10);1-5,7-8H;1H4/b15-10-;;;
InChIKeyMBCIZZUTSVOHGA-AITVBWEMSA-N
MW518.57 g/mol
LogP6.16
Rot. Bonds6

About 1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine

1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine (PubChem CID 159515207) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine.

Molecular Properties

Compound Name1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine
PubChem CID159515207
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Name1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine
SMILESC.COc1ccc(C(=O)O)cc1.O=C(O)c1ccc(/C=[N+](\[O-])c2ccccc2)cc1.ONc1ccccc1
InChIInChI=1S/C14H11NO3.C8H8O3.C6H7NO.CH4/c16-14(17)12-8-6-11(7-9-12)10-15(18)13-4-2-1-3-5-13;1-11-7-4-2-6(3-5-7)8(9)10;8-7-6-4-2-1-3-5-6;/h1-10H,(H,16,17);2-5H,1H3,(H,9,10);1-5,7-8H;1H4/b15-10-;;;
InChIKeyMBCIZZUTSVOHGA-AITVBWEMSA-N
XLogP6.16
TPSA142.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 56.16
H-Bond Donors ≤ 54
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-carboxyphenyl)-N-phenylmethanimine oxide
CID 118506239
N-(4-ethoxycarbonylphenyl)-1-(4-methoxyphenyl)methanimine oxide
CID 14450679
(E)-3-(4-methoxyphenyl)-N-phenylprop-2-en-1-imine oxide
CID 14687590
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
CID 16732361
CID 16732361
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715
N-(4-cyanophenyl)-1-(4-methoxyphenyl)methanimine oxide
CID 139057561
4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 6896328
4-[[(4-methoxyphenyl)-diphenylmethyl]amino]benzoic acid
CID 13008997
4-[2-[3-(4-methoxyphenoxy)phenyl]ethenyl]benzoic acid
CID 86184285
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzoic acid
CID 15511507

Frequently Asked Questions

What is the IUPAC name of 1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine?
The IUPAC name of 1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine (CID 159515207) is 1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine.
What is the SMILES notation for 1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine?
The canonical SMILES for 1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine is C.COc1ccc(C(=O)O)cc1.O=C(O)c1ccc(/C=[N+](\[O-])c2ccccc2)cc1.ONc1ccccc1.
What is the InChIKey of 1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine?
The InChIKey is MBCIZZUTSVOHGA-AITVBWEMSA-N. The full InChI is InChI=1S/C14H11NO3.C8H8O3.C6H7NO.CH4/c16-14(17)12-8-6-11(7-9-12)10-15(18)13-4-2-1-3-5-13;1-11-7-4-2-6(3-5-7)8(9)10;8-7-6-4-2-1-3-5-6;/h1-10H,(H,16,17);2-5H,1H3,(H,9,10);1-5,7-8H;1H4/b15-10-;;;.
What are the key properties of 1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine?
1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine has a molecular weight of 518.57 g/mol, XLogP of 6.16, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carboxyphenyl)-N-phenylmethanimine oxide;methane;4-methoxybenzoic acid;N-phenylhydroxylamine is sourced from PubChem (CID 159515207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).