methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate

C18H14F2O4 — CID 4811100

IUPACmethyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C18H14F2O4/c1-23-17(22)14-5-2-12(3-6-14)4-11-16(21)13-7-9-15(10-8-13)24-18(19)20/h2-11,18H,1H3
InChIKeyQAJWRMHKKTVHNT-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.97
Rot. Bonds6

About methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate

methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate (PubChem CID 4811100) has the molecular formula C18H14F2O4 and a molecular weight of 332.30 g/mol. Its IUPAC name is methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
PubChem CID4811100
Molecular FormulaC18H14F2O4
Molecular Weight332.30 g/mol
Exact Mass332.09
IUPAC Namemethyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)c2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C18H14F2O4/c1-23-17(22)14-5-2-12(3-6-14)4-11-16(21)13-7-9-15(10-8-13)24-18(19)20/h2-11,18H,1H3
InChIKeyQAJWRMHKKTVHNT-UHFFFAOYSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
CID 8829761
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate
CID 3503930
N-[4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]phenyl]methanesulfonamide
CID 76878493
(E)-1-[4-(difluoromethoxy)phenyl]-3-pyridin-4-ylprop-2-en-1-one
CID 19542799
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820
methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 78906321
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate (CID 4811100) is methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)c2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate?
The InChIKey is QAJWRMHKKTVHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O4/c1-23-17(22)14-5-2-12(3-6-14)4-11-16(21)13-7-9-15(10-8-13)24-18(19)20/h2-11,18H,1H3.
What are the key properties of methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate has a molecular weight of 332.30 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 4811100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).