(E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one

C16H12ClFO2 — CID 47241616

IUPAC(E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFO2/c1-20-16-5-3-2-4-11(16)7-9-15(19)12-6-8-14(18)13(17)10-12/h2-10H,1H3/b9-7+
InChIKeyOZDPHWDXPWOIKO-VQHVLOKHSA-N
MW290.72 g/mol
LogP4.38
Rot. Bonds4

About (E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one

(E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 47241616) has the molecular formula C16H12ClFO2 and a molecular weight of 290.72 g/mol. Its IUPAC name is (E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID47241616
Molecular FormulaC16H12ClFO2
Molecular Weight290.72 g/mol
Exact Mass290.05
IUPAC Name(E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccccc1/C=C/C(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H12ClFO2/c1-20-16-5-3-2-4-11(16)7-9-15(19)12-6-8-14(18)13(17)10-12/h2-10H,1H3/b9-7+
InChIKeyOZDPHWDXPWOIKO-VQHVLOKHSA-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

(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 5063512
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
[2-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5090250
(E)-3-(2-chlorophenyl)-1-(3,4-difluorophenyl)prop-2-en-1-one
CID 7945580
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 75849637
2-[2-methoxy-4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9448707
[2-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234408
(E)-3-(2-methoxyphenyl)-1-pyridin-4-ylprop-2-en-1-one
CID 6262995
N-[4-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 4143798
(E)-3-(5-bromo-2-methoxyphenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5346121
(E)-1-[3-(3-hydroxyphenoxy)phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 44587607

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one (CID 47241616) is (E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one is COc1ccccc1/C=C/C(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is OZDPHWDXPWOIKO-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H12ClFO2/c1-20-16-5-3-2-4-11(16)7-9-15(19)12-6-8-14(18)13(17)10-12/h2-10H,1H3/b9-7+.
What are the key properties of (E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one?
(E)-1-(3-chloro-4-fluorophenyl)-3-(2-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)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 47241616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).