1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

C16H12Cl2O2 — CID 78574899

IUPAC1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H12Cl2O2/c1-20-13-6-2-11(3-7-13)4-9-16(19)14-10-12(17)5-8-15(14)18/h2-10H,1H3
InChIKeyLANMHTOKTLATGF-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.90
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 78574899) has the molecular formula C16H12Cl2O2 and a molecular weight of 307.18 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID78574899
Molecular FormulaC16H12Cl2O2
Molecular Weight307.18 g/mol
Exact Mass306.02
IUPAC Name1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H12Cl2O2/c1-20-13-6-2-11(3-7-13)4-9-16(19)14-10-12(17)5-8-15(14)18/h2-10H,1H3
InChIKeyLANMHTOKTLATGF-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 54.90
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

1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 78574904
1-(2,5-dichlorophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 78574913
2-[4-[(E)-3-(2,5-dichlorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9027900
7-chloro-3-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]-1H-quinolin-2-one
CID 67007557
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 8858293
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
3-(4-methoxyphenyl)-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 3441199
3-[3-(4-chlorophenyl)prop-2-enoyl]-7-methoxythiochromen-2-one
CID 67007831
(E)-1-(2-chloro-4-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 82638845
(E)-1-(5-acetyl-2,4-dihydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 6447960
(Z)-1-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 92532750
(E)-1-(4-fluoronaphthalen-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 25033985

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one (CID 78574899) is 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C=CC(=O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is LANMHTOKTLATGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2O2/c1-20-13-6-2-11(3-7-13)4-9-16(19)14-10-12(17)5-8-15(14)18/h2-10H,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one?
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 307.18 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 78574899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).