(E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid

C16H15NO3 — CID 70495409

IUPAC(E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid
SMILESC/C(=C\c1ccc(Cc2ccc[nH]c2=O)cc1)C(=O)O
InChIInChI=1S/C16H15NO3/c1-11(16(19)20)9-12-4-6-13(7-5-12)10-14-3-2-8-17-15(14)18/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/b11-9+
InChIKeyNIQGEHHHZCRZAQ-PKNBQFBNSA-N
MW269.30 g/mol
LogP2.45
Rot. Bonds4

About (E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid

(E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 70495409) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID70495409
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid
SMILESC/C(=C\c1ccc(Cc2ccc[nH]c2=O)cc1)C(=O)O
InChIInChI=1S/C16H15NO3/c1-11(16(19)20)9-12-4-6-13(7-5-12)10-14-3-2-8-17-15(14)18/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/b11-9+
InChIKeyNIQGEHHHZCRZAQ-PKNBQFBNSA-N
XLogP2.45
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
3-[4-(hydroxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 67022405
2-methyl-3-[4-[[2-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3-pyridinyl]methyl]phenyl]prop-2-enoic acid
CID 139680861
3-[[3-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]-1H-pyridin-2-one
CID 54336762
(E)-2-methyl-3-[4-(pyridin-2-ylmethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 66781094
4-fluorobenzaldehyde;3-(4-fluorophenyl)-2-methylprop-2-enoic acid
CID 159204345
3-(3-methylbut-2-enyl)-1H-pyridin-2-one
CID 170905325
3-[(4-cyclohexylphenyl)methyl]-1H-pyridin-2-one
CID 90423979
(E)-3-(4-iodophenyl)-2-methylprop-2-enoic acid
CID 6312944
3-(2-hydroxyprop-2-enyl)-1H-pyridin-2-one
CID 70289631
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
2-methyl-3-[4-[(pyrrolidin-1-ylamino)methyl]phenyl]prop-2-enoic acid
CID 150716646

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid (CID 70495409) is (E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid is C/C(=C\c1ccc(Cc2ccc[nH]c2=O)cc1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is NIQGEHHHZCRZAQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11(16(19)20)9-12-4-6-13(7-5-12)10-14-3-2-8-17-15(14)18/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/b11-9+.
What are the key properties of (E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid?
(E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70495409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).