(E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid

C25H23NO3 — CID 67015514

IUPAC(E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid
SMILESCc1cc(C(=O)CC(c2ccc(/C=C/C(=O)O)cc2)c2ccccc2C)ccn1
InChIInChI=1S/C25H23NO3/c1-17-5-3-4-6-22(17)23(16-24(27)21-13-14-26-18(2)15-21)20-10-7-19(8-11-20)9-12-25(28)29/h3-15,23H,16H2,1-2H3,(H,28,29)/b12-9+
InChIKeyNORXPBNJXJAGER-FMIVXFBMSA-N
MW385.46 g/mol
LogP5.20
Rot. Bonds7

About (E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid

(E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid (PubChem CID 67015514) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is (E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid
PubChem CID67015514
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name(E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid
SMILESCc1cc(C(=O)CC(c2ccc(/C=C/C(=O)O)cc2)c2ccccc2C)ccn1
InChIInChI=1S/C25H23NO3/c1-17-5-3-4-6-22(17)23(16-24(27)21-13-14-26-18(2)15-21)20-10-7-19(8-11-20)9-12-25(28)29/h3-15,23H,16H2,1-2H3,(H,28,29)/b12-9+
InChIKeyNORXPBNJXJAGER-FMIVXFBMSA-N
XLogP5.20
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-phenylpropan-1-one
CID 67015695
3-[4-(3-hydroxyprop-1-ynyl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 66668722
3-[4-(4-hydroxypiperidin-1-yl)phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 90339531
3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide
CID 66668660
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methylsulfonylphenyl)propan-1-one
CID 66666321
ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate
CID 123267346
methyl 1-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-3-carboxylate
CID 66666126
(3R)-3-[4-[(3-chloro-2-methoxypropyl)amino]phenyl]-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 90339525
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one
CID 66668998
(3R)-3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-1-one
CID 66666343
4-[4-[3-(2-methyl-4-pyridinyl)-3-oxo-1-[2-(trifluoromethyl)phenyl]propyl]phenyl]benzoic acid
CID 66666575
4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 140573965

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid (CID 67015514) is (E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid is Cc1cc(C(=O)CC(c2ccc(/C=C/C(=O)O)cc2)c2ccccc2C)ccn1.
What is the InChIKey of (E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid?
The InChIKey is NORXPBNJXJAGER-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H23NO3/c1-17-5-3-4-6-22(17)23(16-24(27)21-13-14-26-18(2)15-21)20-10-7-19(8-11-20)9-12-25(28)29/h3-15,23H,16H2,1-2H3,(H,28,29)/b12-9+.
What are the key properties of (E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid has a molecular weight of 385.46 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67015514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).