(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C17H12F3NO5 — CID 6081728

IUPAC(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H12F3NO5/c1-26-15-8-10(7-13(16(15)23)21(24)25)5-6-14(22)11-3-2-4-12(9-11)17(18,19)20/h2-9,23H,1H3/b6-5+
InChIKeyZWBSPHSKKFLDAU-AATRIKPKSA-N
MW367.28 g/mol
LogP4.22
Rot. Bonds5

About (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 6081728) has the molecular formula C17H12F3NO5 and a molecular weight of 367.28 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID6081728
Molecular FormulaC17H12F3NO5
Molecular Weight367.28 g/mol
Exact Mass367.07
IUPAC Name(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H12F3NO5/c1-26-15-8-10(7-13(16(15)23)21(24)25)5-6-14(22)11-3-2-4-12(9-11)17(18,19)20/h2-9,23H,1H3/b6-5+
InChIKeyZWBSPHSKKFLDAU-AATRIKPKSA-N
XLogP4.22
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one 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

(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3430178
1-(2-fluorophenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4827526
3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3322189
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 4815919
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 8829771
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 8831965
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 7946600
N-[4-[(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528838

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 6081728) is (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is ZWBSPHSKKFLDAU-AATRIKPKSA-N. The full InChI is InChI=1S/C17H12F3NO5/c1-26-15-8-10(7-13(16(15)23)21(24)25)5-6-14(22)11-3-2-4-12(9-11)17(18,19)20/h2-9,23H,1H3/b6-5+.
What are the key properties of (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 367.28 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6081728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).