4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid

C30H28N2O3 — CID 152775617

IUPAC4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid
SMILESCc1cc(C(C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=NO)cc(C)n1
InChIInChI=1S/C30H28N2O3/c1-19-6-4-5-7-27(19)28(18-29(32-35)26-16-20(2)31-21(3)17-26)24-12-8-22(9-13-24)23-10-14-25(15-11-23)30(33)34/h4-17,28,35H,18H2,1-3H3,(H,33,34)/t28-/m1/s1
InChIKeyHGXFVTDVHWBUDV-MUUNZHRXSA-N
MW464.57 g/mol
LogP6.77
Rot. Bonds7

About 4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid

4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid (PubChem CID 152775617) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid
PubChem CID152775617
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC Name4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid
SMILESCc1cc(C(C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=NO)cc(C)n1
InChIInChI=1S/C30H28N2O3/c1-19-6-4-5-7-27(19)28(18-29(32-35)26-16-20(2)31-21(3)17-26)24-12-8-22(9-13-24)23-10-14-25(15-11-23)30(33)34/h4-17,28,35H,18H2,1-3H3,(H,33,34)/t28-/m1/s1
InChIKeyHGXFVTDVHWBUDV-MUUNZHRXSA-N
XLogP6.77
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.77
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

4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 140573965
4-[4-[(3Z)-3-hydroxyimino-3-(1-methyl-6-oxo-3-pyridinyl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 86661019
2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 159290468
N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine
CID 76671564
[4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-pyridazin-4-ylpropyl]phenyl]phenyl] hydrogen carbonate
CID 136988106
methyl 4-[3-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoate
CID 173039146
N-(2-hydroxyethyl)-4-[(1R)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]benzamide
CID 154041480
N-[3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(4-methylsulfonylphenyl)propylidene]hydroxylamine
CID 173039118
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
N-[1-(2-fluoro-6-methyl-4-pyridinyl)-3,3-diphenylpropylidene]hydroxylamine
CID 154041459
[1-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidin-4-yl] hydrogen carbonate
CID 136622810

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid (CID 152775617) is 4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid is Cc1cc(C(C[C@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=NO)cc(C)n1.
What is the InChIKey of 4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid?
The InChIKey is HGXFVTDVHWBUDV-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-19-6-4-5-7-27(19)28(18-29(32-35)26-16-20(2)31-21(3)17-26)24-12-8-22(9-13-24)23-10-14-25(15-11-23)30(33)34/h4-17,28,35H,18H2,1-3H3,(H,33,34)/t28-/m1/s1.
What are the key properties of 4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid?
4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid has a molecular weight of 464.57 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid is sourced from PubChem (CID 152775617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).