(E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one

C21H17NO2 — CID 118725317

IUPAC(E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2-c2cccnc2)cc1
InChIInChI=1S/C21H17NO2/c1-24-18-11-8-16(9-12-18)10-13-21(23)20-7-3-2-6-19(20)17-5-4-14-22-15-17/h2-15H,1H3/b13-10+
InChIKeyJLVNVMLUUILXMW-JLHYYAGUSA-N
MW315.37 g/mol
LogP4.65
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one (PubChem CID 118725317) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one
PubChem CID118725317
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name(E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccccc2-c2cccnc2)cc1
InChIInChI=1S/C21H17NO2/c1-24-18-11-8-16(9-12-18)10-13-21(23)20-7-3-2-6-19(20)17-5-4-14-22-15-17/h2-15H,1H3/b13-10+
InChIKeyJLVNVMLUUILXMW-JLHYYAGUSA-N
XLogP4.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.65
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

Ave-0118
CID 9811357
N-{2-(4-Methoxy-phenyl)-1-[(pyridin-3-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 5442665
3-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539771
(3-Pyridylmethylene)tetrahydronaphthalene 13b
CID 6539772
4-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539798
(4-Pyridylmethylene)tetrahydronaphthalene 14b
CID 6539799
3-(6-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540049
3-(7-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540057
Wwl70
CID 17759121
(5-(4-methoxyphenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418354
6-(4-(2-(Benzylamino)ethyl)phenoxy)nicotinamide
CID 44434057
(2E)-5-Methoxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11b)
CID 122172776

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one (CID 118725317) is (E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccccc2-c2cccnc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one?
The InChIKey is JLVNVMLUUILXMW-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H17NO2/c1-24-18-11-8-16(9-12-18)10-13-21(23)20-7-3-2-6-19(20)17-5-4-14-22-15-17/h2-15H,1H3/b13-10+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one has a molecular weight of 315.37 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-(2-pyridin-3-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 118725317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).