4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid

C29H26N2O3 — CID 140573965

IUPAC4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
SMILESCc1cc(C(C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=NO)ccn1
InChIInChI=1S/C29H26N2O3/c1-19-5-3-4-6-26(19)27(18-28(31-34)25-15-16-30-20(2)17-25)23-11-7-21(8-12-23)22-9-13-24(14-10-22)29(32)33/h3-17,27,34H,18H2,1-2H3,(H,32,33)/t27-/m0/s1
InChIKeyMJSLGTDKVDKHMT-MHZLTWQESA-N
MW450.54 g/mol
LogP6.46
Rot. Bonds7

About 4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid

4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid (PubChem CID 140573965) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
PubChem CID140573965
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Name4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
SMILESCc1cc(C(C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=NO)ccn1
InChIInChI=1S/C29H26N2O3/c1-19-5-3-4-6-26(19)27(18-28(31-34)25-15-16-30-20(2)17-25)23-11-7-21(8-12-23)22-9-13-24(14-10-22)29(32)33/h3-17,27,34H,18H2,1-2H3,(H,32,33)/t27-/m0/s1
InChIKeyMJSLGTDKVDKHMT-MHZLTWQESA-N
XLogP6.46
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 159290468
4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 152775617
N-[3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(4-methylsulfonylphenyl)propylidene]hydroxylamine
CID 173039118
N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide
CID 154041480
methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate
CID 173039146
N-(2-hydroxyethyl)-4-[3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]-N-methylbenzamide
CID 173039080
2-[4-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]triazol-1-yl]acetic acid
CID 173006360
[1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate
CID 136622810
ethyl 1-[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-4-carboxylate
CID 173039163
4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 86661019
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-phenylpropan-1-one
CID 67015695
methyl 3-[[4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzoyl]amino]cyclohexane-1-carboxylate
CID 173006363

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid (CID 140573965) is 4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid is Cc1cc(C(C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=NO)ccn1.
What is the InChIKey of 4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid?
The InChIKey is MJSLGTDKVDKHMT-MHZLTWQESA-N. The full InChI is InChI=1S/C29H26N2O3/c1-19-5-3-4-6-26(19)27(18-28(31-34)25-15-16-30-20(2)17-25)23-11-7-21(8-12-23)22-9-13-24(14-10-22)29(32)33/h3-17,27,34H,18H2,1-2H3,(H,32,33)/t27-/m0/s1.
What are the key properties of 4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid?
4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid has a molecular weight of 450.54 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid is sourced from PubChem (CID 140573965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).