(E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one

C17H22F3O4P — CID 88636969

IUPAC(E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCC(=O)/C(=C\c1cccc(C(F)(F)F)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C17H22F3O4P/c1-11(2)23-25(22,24-12(3)4)16(13(5)21)10-14-7-6-8-15(9-14)17(18,19)20/h6-12H,1-5H3/b16-10+
InChIKeyBUGGKYWMQSYTCA-MHWRWJLKSA-N
MW378.33 g/mol
LogP5.68
Rot. Bonds7

About (E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one

(E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 88636969) has the molecular formula C17H22F3O4P and a molecular weight of 378.33 g/mol. Its IUPAC name is (E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID88636969
Molecular FormulaC17H22F3O4P
Molecular Weight378.33 g/mol
Exact Mass378.12
IUPAC Name(E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCC(=O)/C(=C\c1cccc(C(F)(F)F)c1)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C17H22F3O4P/c1-11(2)23-25(22,24-12(3)4)16(13(5)21)10-14-7-6-8-15(9-14)17(18,19)20/h6-12H,1-5H3/b16-10+
InChIKeyBUGGKYWMQSYTCA-MHWRWJLKSA-N
XLogP5.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.33
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5467230
3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54484419
methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 11010176
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 67302082
methyl (2Z,4E)-5-[3-(trifluoromethyl)phenyl]penta-2,4-dienoate
CID 115047717
2-nitrooxypropyl (2E)-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate
CID 10316515
1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene
CID 79323133
(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 1479406
1-[(Z)-2-bromo-2-fluoroethenyl]-3-(trifluoromethyl)benzene
CID 177498684
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564

Frequently Asked Questions

What is the IUPAC name of (E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of (E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one (CID 88636969) is (E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one is CC(=O)/C(=C\c1cccc(C(F)(F)F)c1)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of (E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is BUGGKYWMQSYTCA-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H22F3O4P/c1-11(2)23-25(22,24-12(3)4)16(13(5)21)10-14-7-6-8-15(9-14)17(18,19)20/h6-12H,1-5H3/b16-10+.
What are the key properties of (E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
(E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 378.33 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-di(propan-2-yloxy)phosphoryl-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 88636969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).