(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C19H15F3O4 — CID 52643888

IUPAC(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc2c1OCCO2
InChIInChI=1S/C19H15F3O4/c1-24-16-10-12(11-17-18(16)26-9-8-25-17)2-7-15(23)13-3-5-14(6-4-13)19(20,21)22/h2-7,10-11H,8-9H2,1H3/b7-2+
InChIKeyULHPNUGJCLMWSA-FARCUNLSSA-N
MW364.32 g/mol
LogP4.38
Rot. Bonds4

About (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 52643888) has the molecular formula C19H15F3O4 and a molecular weight of 364.32 g/mol. Its IUPAC name is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID52643888
Molecular FormulaC19H15F3O4
Molecular Weight364.32 g/mol
Exact Mass364.09
IUPAC Name(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc2c1OCCO2
InChIInChI=1S/C19H15F3O4/c1-24-16-10-12(11-17-18(16)26-9-8-25-17)2-7-15(23)13-3-5-14(6-4-13)19(20,21)22/h2-7,10-11H,8-9H2,1H3/b7-2+
InChIKeyULHPNUGJCLMWSA-FARCUNLSSA-N
XLogP4.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 31473603
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 4962069
(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9448452
(E)-1-[4-(dimethylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685229
(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
(E)-1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 31473134
(E)-1-(5-ethylthiophen-2-yl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 34049102
(E)-N-(2,2-dimethylpropyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 56531253
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643894
(E)-N-(2,6-difluorophenyl)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 51188992

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 52643888) is (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)cc2c1OCCO2.
What is the InChIKey of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is ULHPNUGJCLMWSA-FARCUNLSSA-N. The full InChI is InChI=1S/C19H15F3O4/c1-24-16-10-12(11-17-18(16)26-9-8-25-17)2-7-15(23)13-3-5-14(6-4-13)19(20,21)22/h2-7,10-11H,8-9H2,1H3/b7-2+.
What are the key properties of (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 364.32 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 52643888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).