1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one

C18H16Cl2O3 — CID 75900357

IUPAC1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
SMILESCOCCOc1cccc(C=CC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H16Cl2O3/c1-22-9-10-23-15-4-2-3-13(11-15)5-8-18(21)14-6-7-16(19)17(20)12-14/h2-8,11-12H,9-10H2,1H3
InChIKeyYJKGLRYBCRVCHS-UHFFFAOYSA-N
MW351.23 g/mol
LogP4.91
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one

1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one (PubChem CID 75900357) has the molecular formula C18H16Cl2O3 and a molecular weight of 351.23 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
PubChem CID75900357
Molecular FormulaC18H16Cl2O3
Molecular Weight351.23 g/mol
Exact Mass350.05
IUPAC Name1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
SMILESCOCCOc1cccc(C=CC(=O)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H16Cl2O3/c1-22-9-10-23-15-4-2-3-13(11-15)5-8-18(21)14-6-7-16(19)17(20)12-14/h2-8,11-12H,9-10H2,1H3
InChIKeyYJKGLRYBCRVCHS-UHFFFAOYSA-N
XLogP4.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dichlorophenyl)-3-[3-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 19569184
(E)-3-[3-(2-methoxyethoxy)phenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 52683145
(E)-1-(5-chlorothiophen-2-yl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52683130
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 89063546
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 52644018
methyl (E)-3-[3-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91685556
1-[4-(4-bromobutoxy)phenyl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 168866675
(E)-3-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 19569071
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
methyl 2-[4-[3-(3,4-dichlorophenyl)prop-2-enoyl]phenoxy]acetate
CID 76877685
3-(3-fluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891129

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one (CID 75900357) is 1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one is COCCOc1cccc(C=CC(=O)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The InChIKey is YJKGLRYBCRVCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O3/c1-22-9-10-23-15-4-2-3-13(11-15)5-8-18(21)14-6-7-16(19)17(20)12-14/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one has a molecular weight of 351.23 g/mol, XLogP of 4.91, 7 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-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 75900357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).