(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one

C17H14ClFO2 — CID 39433513

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1C
InChIInChI=1S/C17H14ClFO2/c1-11-10-12(6-9-17(11)21-2)16(20)8-7-13-14(18)4-3-5-15(13)19/h3-10H,1-2H3/b8-7+
InChIKeyTUYCMOIGQCJGOC-BQYQJAHWSA-N
MW304.75 g/mol
LogP4.69
Rot. Bonds4

About (E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one

(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one (PubChem CID 39433513) has the molecular formula C17H14ClFO2 and a molecular weight of 304.75 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
PubChem CID39433513
Molecular FormulaC17H14ClFO2
Molecular Weight304.75 g/mol
Exact Mass304.07
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1C
InChIInChI=1S/C17H14ClFO2/c1-11-10-12(6-9-17(11)21-2)16(20)8-7-13-14(18)4-3-5-15(13)19/h3-10H,1-2H3/b8-7+
InChIKeyTUYCMOIGQCJGOC-BQYQJAHWSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448682
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 8857147
(Z)-3-(2-chloro-6-fluorophenyl)-2-(4-methoxy-3-methylphenyl)prop-2-enoic acid
CID 83952941
(2-chloro-6-fluorophenyl)-(4-methoxy-3-methylphenyl)methanone
CID 43379564
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033
[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate
CID 3545354
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736484
2-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)ethanone
CID 43379521
(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-(2,6-dichlorophenyl)prop-2-en-1-one
CID 142654603
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27666802
N'-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-3,4,5-trimethoxybenzohydrazide
CID 9273647
(E)-3-(4-hydroxyphenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39366987

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one (CID 39433513) is (E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2c(F)cccc2Cl)cc1C.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?
The InChIKey is TUYCMOIGQCJGOC-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14ClFO2/c1-11-10-12(6-9-17(11)21-2)16(20)8-7-13-14(18)4-3-5-15(13)19/h3-10H,1-2H3/b8-7+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one?
(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one has a molecular weight of 304.75 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 39433513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).