(E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C17H15F3O2 — CID 162602011

IUPAC(E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOC1C=CC=C(C(=O)/C=C/c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H15F3O2/c1-22-15-7-3-5-13(11-15)16(21)9-8-12-4-2-6-14(10-12)17(18,19)20/h2-10,15H,11H2,1H3/b9-8+
InChIKeyDVRDJFRKJNTPOT-CMDGGOBGSA-N
MW308.30 g/mol
LogP4.19
Rot. Bonds4

About (E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 162602011) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is (E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID162602011
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name(E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOC1C=CC=C(C(=O)/C=C/c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H15F3O2/c1-22-15-7-3-5-13(11-15)16(21)9-8-12-4-2-6-14(10-12)17(18,19)20/h2-10,15H,11H2,1H3/b9-8+
InChIKeyDVRDJFRKJNTPOT-CMDGGOBGSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 53310694
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(5-oxopyrrolidin-2-yl)methyl (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 78841437
methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 115047717
1-(3-methoxy-4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75923438
(E)-N-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6219909
(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 1479406
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508
(E)-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6310320
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 162602011) is (E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is COC1C=CC=C(C(=O)/C=C/c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is DVRDJFRKJNTPOT-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H15F3O2/c1-22-15-7-3-5-13(11-15)16(21)9-8-12-4-2-6-14(10-12)17(18,19)20/h2-10,15H,11H2,1H3/b9-8+.
What are the key properties of (E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 308.30 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-methoxycyclohexa-1,3-dien-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 162602011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).