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

C17H14Cl2O3 — CID 5063512

IUPAC1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)c2ccc(Cl)c(Cl)c2)c1OC
InChIInChI=1S/C17H14Cl2O3/c1-21-16-5-3-4-11(17(16)22-2)7-9-15(20)12-6-8-13(18)14(19)10-12/h3-10H,1-2H3
InChIKeyDHIUJAWYTITWSU-UHFFFAOYSA-N
MW337.20 g/mol
LogP4.91
Rot. Bonds5

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

1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 5063512) has the molecular formula C17H14Cl2O3 and a molecular weight of 337.20 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
PubChem CID5063512
Molecular FormulaC17H14Cl2O3
Molecular Weight337.20 g/mol
Exact Mass336.03
IUPAC Name1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C=CC(=O)c2ccc(Cl)c(Cl)c2)c1OC
InChIInChI=1S/C17H14Cl2O3/c1-21-16-5-3-4-11(17(16)22-2)7-9-15(20)12-6-8-13(18)14(19)10-12/h3-10H,1-2H3
InChIKeyDHIUJAWYTITWSU-UHFFFAOYSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.91
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

(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 19558757
(E)-3-(4-chloro-2,3-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884858
1-(3-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84855155
3-(2,3-dimethoxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 70557139
(E)-3-(2,3-dimethoxyphenyl)-1-(4-ethylphenyl)prop-2-en-1-one
CID 9448295
(E)-3-(3,4-dichloro-2-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884916
(E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 47241616
1-[3-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]phenyl]-3-phenylurea
CID 11188838
(3,4-dichlorophenyl)-(2,3-dimethoxyphenyl)methanone
CID 105076168
(E)-3-(2,3-dimethoxyphenyl)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]prop-2-en-1-one
CID 8830197
(E)-3-[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 19543164
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one (CID 5063512) is 1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is COc1cccc(C=CC(=O)c2ccc(Cl)c(Cl)c2)c1OC.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is DHIUJAWYTITWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O3/c1-21-16-5-3-4-11(17(16)22-2)7-9-15(20)12-6-8-13(18)14(19)10-12/h3-10H,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one?
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 337.20 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 5063512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).