(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one

C16H12ClFO2 — CID 8857147

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2c(F)cccc2Cl)c1
InChIInChI=1S/C16H12ClFO2/c1-20-12-5-2-4-11(10-12)16(19)9-8-13-14(17)6-3-7-15(13)18/h2-10H,1H3/b9-8+
InChIKeyMMSGUWLDEQRRPF-CMDGGOBGSA-N
MW290.72 g/mol
LogP4.38
Rot. Bonds4

About (E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one

(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 8857147) has the molecular formula C16H12ClFO2 and a molecular weight of 290.72 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID8857147
Molecular FormulaC16H12ClFO2
Molecular Weight290.72 g/mol
Exact Mass290.05
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2c(F)cccc2Cl)c1
InChIInChI=1S/C16H12ClFO2/c1-20-12-5-2-4-11(10-12)16(19)9-8-13-14(17)6-3-7-15(13)18/h2-10H,1H3/b9-8+
InChIKeyMMSGUWLDEQRRPF-CMDGGOBGSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 54.38
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

(E)-3-(2-chloro-6-fluorophenyl)-1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 39433513
(E)-3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 7784056
3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 78541367
(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 52643172
(Z)-3-(2-chloro-6-fluorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 96883033
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetate
CID 9448682
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate
CID 3545354
2-[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447655
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
[4-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]phenyl] 5-methoxy-2-phenyl-1-benzofuran-3-carboxylate
CID 6126130
(E)-3-(2-chloro-6-fluorophenyl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19562947

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one (CID 8857147) is (E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C(=O)/C=C/c2c(F)cccc2Cl)c1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is MMSGUWLDEQRRPF-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H12ClFO2/c1-20-12-5-2-4-11(10-12)16(19)9-8-13-14(17)6-3-7-15(13)18/h2-10H,1H3/b9-8+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one has a molecular weight of 290.72 g/mol, XLogP of 4.38, 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-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 8857147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).