methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate

C16H15NO2 — CID 86756173

IUPACmethyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cncc(-c2ccc(C)cc2)c1
InChIInChI=1S/C16H15NO2/c1-12-3-6-14(7-4-12)15-9-13(10-17-11-15)5-8-16(18)19-2/h3-11H,1-2H3/b8-5+
InChIKeyGRCLUXXDHJIDOI-VMPITWQZSA-N
MW253.30 g/mol
LogP3.24
Rot. Bonds3

About methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate

methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate (PubChem CID 86756173) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate
PubChem CID86756173
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Namemethyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cncc(-c2ccc(C)cc2)c1
InChIInChI=1S/C16H15NO2/c1-12-3-6-14(7-4-12)15-9-13(10-17-11-15)5-8-16(18)19-2/h3-11H,1-2H3/b8-5+
InChIKeyGRCLUXXDHJIDOI-VMPITWQZSA-N
XLogP3.24
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(5-methyl-3-pyridinyl)prop-2-enoate
CID 45102648
methyl 3-(5-acetyl-3-pyridinyl)prop-2-enoate
CID 169479062
methyl 3-(5-carbamoyl-3-pyridinyl)prop-2-enoate
CID 169478967
methyl (E)-3-pyrimidin-5-ylprop-2-enoate
CID 18470237
methyl 3-(5-cyano-3-pyridinyl)prop-2-enoate
CID 169478735
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379
tert-butyl (E)-3-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051609
methyl (E)-3-[4-[(E)-2-pyridin-4-ylethenyl]phenyl]prop-2-enoate
CID 101358930
methyl 3-[5-[benzoyl-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
CID 123143457
methyl (E)-3-[3-[(4-methylphenyl)methylcarbamoyl]-5-phenylphenyl]prop-2-enoate
CID 170766347
methyl 3-(5-amino-6-methoxy-3-pyridinyl)prop-2-enoate
CID 169478969

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate (CID 86756173) is methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate is COC(=O)/C=C/c1cncc(-c2ccc(C)cc2)c1.
What is the InChIKey of methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate?
The InChIKey is GRCLUXXDHJIDOI-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15NO2/c1-12-3-6-14(7-4-12)15-9-13(10-17-11-15)5-8-16(18)19-2/h3-11H,1-2H3/b8-5+.
What are the key properties of methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate?
methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate has a molecular weight of 253.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[5-(4-methylphenyl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 86756173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).