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

C19H18F2O4 — CID 75891151

IUPAC3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
SMILESCOCCOc1ccc(C(=O)C=Cc2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C19H18F2O4/c1-23-9-10-25-18-8-5-14(12-19(18)24-2)17(22)7-4-13-3-6-15(20)16(21)11-13/h3-8,11-12H,9-10H2,1-2H3
InChIKeyADDDGAMVVXIJBY-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.89
Rot. Bonds8

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

3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one (PubChem CID 75891151) has the molecular formula C19H18F2O4 and a molecular weight of 348.35 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
PubChem CID75891151
Molecular FormulaC19H18F2O4
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
SMILESCOCCOc1ccc(C(=O)C=Cc2ccc(F)c(F)c2)cc1OC
InChIInChI=1S/C19H18F2O4/c1-23-9-10-25-18-8-5-14(12-19(18)24-2)17(22)7-4-13-3-6-15(20)16(21)11-13/h3-8,11-12H,9-10H2,1-2H3
InChIKeyADDDGAMVVXIJBY-UHFFFAOYSA-N
XLogP3.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(3,4-difluorophenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 75849622
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-en-1-one
CID 55768978
3-(3-fluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75891129
(E)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 52644018
3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfanylphenyl)prop-2-en-1-one
CID 75923429
(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
CID 48923127
(E)-3-[4-(3-bromopropoxy)-3-methoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 68506990
2-[4-[(E)-3-(3,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 8859274
(E)-3-(2-bromophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 52644024
3-[3-methoxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77022183
(E)-1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 24895134
2-[4-[3-(3-fluorophenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 4988069

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one (CID 75891151) is 3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one is COCCOc1ccc(C(=O)C=Cc2ccc(F)c(F)c2)cc1OC.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
The InChIKey is ADDDGAMVVXIJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O4/c1-23-9-10-25-18-8-5-14(12-19(18)24-2)17(22)7-4-13-3-6-15(20)16(21)11-13/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one?
3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one has a molecular weight of 348.35 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 75891151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).