(E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one

C17H10F7NO3 — CID 87566152

IUPAC(E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)c(OC(F)F)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H10F7NO3/c18-15(19)27-13-6-2-9(7-14(13)28-16(20)21)1-5-12(26)11-4-3-10(8-25-11)17(22,23)24/h1-8,15-16H/b5-1+
InChIKeySHJDDYZDHZQIDS-ORCRQEGFSA-N
MW409.26 g/mol
LogP5.20
Rot. Bonds7

About (E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one

(E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one (PubChem CID 87566152) has the molecular formula C17H10F7NO3 and a molecular weight of 409.26 g/mol. Its IUPAC name is (E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one
PubChem CID87566152
Molecular FormulaC17H10F7NO3
Molecular Weight409.26 g/mol
Exact Mass409.05
IUPAC Name(E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)c(OC(F)F)c1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H10F7NO3/c18-15(19)27-13-6-2-9(7-14(13)28-16(20)21)1-5-12(26)11-4-3-10(8-25-11)17(22,23)24/h1-8,15-16H/b5-1+
InChIKeySHJDDYZDHZQIDS-ORCRQEGFSA-N
XLogP5.20
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.26
LogP ≤ 55.20
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-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643894
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-pyridin-3-ylprop-2-en-1-one
CID 19554984
2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 105076540
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555481
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903
3-[3,4-bis(difluoromethoxy)phenyl]prop-2-enal
CID 169460078
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563214
(E)-1-(3-bromophenyl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]prop-2-en-1-one
CID 8832725
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75850114
(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 (E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one (CID 87566152) is (E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)F)c(OC(F)F)c1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one?
The InChIKey is SHJDDYZDHZQIDS-ORCRQEGFSA-N. The full InChI is InChI=1S/C17H10F7NO3/c18-15(19)27-13-6-2-9(7-14(13)28-16(20)21)1-5-12(26)11-4-3-10(8-25-11)17(22,23)24/h1-8,15-16H/b5-1+.
What are the key properties of (E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one?
(E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one has a molecular weight of 409.26 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,4-bis(difluoromethoxy)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 87566152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).