[3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate

C22H17NO3 — CID 175512551

IUPAC[3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate
SMILESCc1cccc(OC(=O)C=Cc2ccccc2)c1C(=O)c1ccccn1
InChIInChI=1S/C22H17NO3/c1-16-8-7-12-19(21(16)22(25)18-11-5-6-15-23-18)26-20(24)14-13-17-9-3-2-4-10-17/h2-15H,1H3
InChIKeyXZZICZCRDOSZTC-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.24
Rot. Bonds5

About [3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate

[3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate (PubChem CID 175512551) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is [3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate
PubChem CID175512551
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name[3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate
SMILESCc1cccc(OC(=O)C=Cc2ccccc2)c1C(=O)c1ccccn1
InChIInChI=1S/C22H17NO3/c1-16-8-7-12-19(21(16)22(25)18-11-5-6-15-23-18)26-20(24)14-13-17-9-3-2-4-10-17/h2-15H,1H3
InChIKeyXZZICZCRDOSZTC-UHFFFAOYSA-N
XLogP4.24
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pyridin-2-yl (E)-3-phenylprop-2-enoate
CID 10537171
(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 19177201
naphthalen-1-yl 3-phenylprop-2-enoate
CID 788595
(2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6232920
(2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731126
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774
(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579
(2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate
CID 175409204
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[6-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-phenylprop-2-enoate
CID 71962743
[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 72974963

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate (CID 175512551) is [3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate is Cc1cccc(OC(=O)C=Cc2ccccc2)c1C(=O)c1ccccn1.
What is the InChIKey of [3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate?
The InChIKey is XZZICZCRDOSZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-16-8-7-12-19(21(16)22(25)18-11-5-6-15-23-18)26-20(24)14-13-17-9-3-2-4-10-17/h2-15H,1H3.
What are the key properties of [3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate?
[3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate has a molecular weight of 343.38 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(pyridine-2-carbonyl)phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 175512551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).