3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one

C18H11F4NO5 — CID 118176384

IUPAC3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one
SMILESO=C(/C=C/c1ccc(OC(F)F)c(OC(F)F)c1)n1c(=O)oc2ccccc21
InChIInChI=1S/C18H11F4NO5/c19-16(20)26-13-7-5-10(9-14(13)27-17(21)22)6-8-15(24)23-11-3-1-2-4-12(11)28-18(23)25/h1-9,16-17H/b8-6+
InChIKeyMWOWCYHHZXZFIR-SOFGYWHQSA-N
MW397.28 g/mol
LogP4.15
Rot. Bonds6

About 3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one

3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one (PubChem CID 118176384) has the molecular formula C18H11F4NO5 and a molecular weight of 397.28 g/mol. Its IUPAC name is 3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one
PubChem CID118176384
Molecular FormulaC18H11F4NO5
Molecular Weight397.28 g/mol
Exact Mass397.06
IUPAC Name3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one
SMILESO=C(/C=C/c1ccc(OC(F)F)c(OC(F)F)c1)n1c(=O)oc2ccccc21
InChIInChI=1S/C18H11F4NO5/c19-16(20)26-13-7-5-10(9-14(13)27-17(21)22)6-8-15(24)23-11-3-1-2-4-12(11)28-18(23)25/h1-9,16-17H/b8-6+
InChIKeyMWOWCYHHZXZFIR-SOFGYWHQSA-N
XLogP4.15
TPSA70.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-phenylprop-2-enoyl)-1,3-benzoxazol-2-one
CID 54360408
3-[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]chromen-2-one
CID 8829049
1-benzofuran-2-ylmethyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 27898901
1-[4-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55563524
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 8713173
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 3334168
benzhydryl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198966
3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal
CID 169460078
(1,3-dioxoisoindol-2-yl)methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6250481
3-[4-[(E)-2-carboxyethenyl]-2-(difluoromethoxy)phenyl]propanoic acid
CID 118823723
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(2-methylphenyl)prop-2-en-1-one
CID 138655988

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one (CID 118176384) is 3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one is O=C(/C=C/c1ccc(OC(F)F)c(OC(F)F)c1)n1c(=O)oc2ccccc21.
What is the InChIKey of 3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one?
The InChIKey is MWOWCYHHZXZFIR-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H11F4NO5/c19-16(20)26-13-7-5-10(9-14(13)27-17(21)22)6-8-15(24)23-11-3-1-2-4-12(11)28-18(23)25/h1-9,16-17H/b8-6+.
What are the key properties of 3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one?
3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one has a molecular weight of 397.28 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enoyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 118176384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).