(E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one

C23H18ClFO3 — CID 166629114

IUPAC(E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(-c2cccc(Cl)c2)c(OC)cc1/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18ClFO3/c1-27-22-14-20(16-4-3-5-18(24)12-16)23(28-2)13-17(22)8-11-21(26)15-6-9-19(25)10-7-15/h3-14H,1-2H3/b11-8+
InChIKeySTJBQJUHNUFYKP-DHZHZOJOSA-N
MW396.85 g/mol
LogP6.06
Rot. Bonds6

About (E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one

(E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 166629114) has the molecular formula C23H18ClFO3 and a molecular weight of 396.85 g/mol. Its IUPAC name is (E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
PubChem CID166629114
Molecular FormulaC23H18ClFO3
Molecular Weight396.85 g/mol
Exact Mass396.09
IUPAC Name(E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
SMILESCOc1cc(-c2cccc(Cl)c2)c(OC)cc1/C=C/C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18ClFO3/c1-27-22-14-20(16-4-3-5-18(24)12-16)23(28-2)13-17(22)8-11-21(26)15-6-9-19(25)10-7-15/h3-14H,1-2H3/b11-8+
InChIKeySTJBQJUHNUFYKP-DHZHZOJOSA-N
XLogP6.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.85
LogP ≤ 56.06
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

(4-Chlorophenyl)(2,5-dimethoxyphenyl)methanone
CID 2803560
[4-(3-Methoxyphenyl)phenyl]-phenylmethanone
CID 141403537
(5R)-3-(5-chloro-2-methoxyphenyl)-5-(4-fluorophenyl)cyclohex-2-en-1-one
CID 44144021
6-[(3-Chlorophenyl)methoxy]chromen-4-one
CID 57379749
(E)-3-(2,5-dimethoxyphenyl)-1-[2-(4-fluorophenyl)phenyl]prop-2-en-1-one
CID 60144032
(E)-3-(2,5-dimethoxyphenyl)-1-[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 90655473
3-[(E)-2-(4-chlorophenyl)ethenyl]-6-methoxychromen-4-one
CID 164628727
3-[4-(3-Chlorobenzoyl)phenyl]-5-methoxybenzonitrile
CID 168282302
1,4-Phenylenebis[(2,5-dimethoxyphenyl)methanone]
CID 259639
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-fluorophenyl)prop-2-en-1-one
CID 46192447
4,5-dichloro-10-[(2,5-dimethoxyphenyl)methyl]-10H-anthracen-9-one
CID 49844890
4,5-dichloro-10-[(3-methoxyphenyl)methyl]-10H-anthracen-9-one
CID 49845050

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one (CID 166629114) is (E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one is COc1cc(-c2cccc(Cl)c2)c(OC)cc1/C=C/C(=O)c1ccc(F)cc1.
What is the InChIKey of (E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is STJBQJUHNUFYKP-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H18ClFO3/c1-27-22-14-20(16-4-3-5-18(24)12-16)23(28-2)13-17(22)8-11-21(26)15-6-9-19(25)10-7-15/h3-14H,1-2H3/b11-8+.
What are the key properties of (E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one?
(E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 396.85 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 166629114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).