(E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one

C17H16ClNO2 — CID 59036158

IUPAC(E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)c1ccc(OCCCCl)cc1
InChIInChI=1S/C17H16ClNO2/c18-11-3-13-21-16-8-5-14(6-9-16)17(20)10-7-15-4-1-2-12-19-15/h1-2,4-10,12H,3,11,13H2/b10-7+
InChIKeyVSNIYYDJDNCPAL-JXMROGBWSA-N
MW301.77 g/mol
LogP3.99
Rot. Bonds7

About (E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one

(E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 59036158) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is (E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one
PubChem CID59036158
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name(E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccn1)c1ccc(OCCCCl)cc1
InChIInChI=1S/C17H16ClNO2/c18-11-3-13-21-16-8-5-14(6-9-16)17(20)10-7-15-4-1-2-12-19-15/h1-2,4-10,12H,3,11,13H2/b10-7+
InChIKeyVSNIYYDJDNCPAL-JXMROGBWSA-N
XLogP3.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(4-chlorophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 92856000
1-(4-bromophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 3292603
ethane;(E)-1-phenyl-3-pyridin-2-ylprop-2-en-1-one
CID 91594762
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
(E)-3-pyridin-2-yl-1-pyridin-3-ylprop-2-en-1-one
CID 19553305
(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 139219860
(E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 139219859
2-(dimethylamino)-N-[4-(3-pyridin-2-ylprop-2-enoyl)phenyl]acetamide;hydrochloride
CID 45048250
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one (CID 59036158) is (E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one is O=C(/C=C/c1ccccn1)c1ccc(OCCCCl)cc1.
What is the InChIKey of (E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one?
The InChIKey is VSNIYYDJDNCPAL-JXMROGBWSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-11-3-13-21-16-8-5-14(6-9-16)17(20)10-7-15-4-1-2-12-19-15/h1-2,4-10,12H,3,11,13H2/b10-7+.
What are the key properties of (E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one?
(E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 301.77 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3-chloropropoxy)phenyl]-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 59036158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).