(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one

C23H23F2NO5 — CID 6212815

IUPAC(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(OCC(=O)N3CCCC3)cc2)ccc1OC(F)F
InChIInChI=1S/C23H23F2NO5/c1-29-21-14-16(5-11-20(21)31-23(24)25)4-10-19(27)17-6-8-18(9-7-17)30-15-22(28)26-12-2-3-13-26/h4-11,14,23H,2-3,12-13,15H2,1H3/b10-4+
InChIKeyFNQJHVBVVSWMHA-ONNFQVAWSA-N
MW431.44 g/mol
LogP4.19
Rot. Bonds9

About (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one

(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one (PubChem CID 6212815) has the molecular formula C23H23F2NO5 and a molecular weight of 431.44 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
PubChem CID6212815
Molecular FormulaC23H23F2NO5
Molecular Weight431.44 g/mol
Exact Mass431.15
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(OCC(=O)N3CCCC3)cc2)ccc1OC(F)F
InChIInChI=1S/C23H23F2NO5/c1-29-21-14-16(5-11-20(21)31-23(24)25)4-10-19(27)17-6-8-18(9-7-17)30-15-22(28)26-12-2-3-13-26/h4-11,14,23H,2-3,12-13,15H2,1H3/b10-4+
InChIKeyFNQJHVBVVSWMHA-ONNFQVAWSA-N
XLogP4.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75850114
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(6-methoxynaphthalen-2-yl)prop-2-en-1-one
CID 7947332
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643894
3-[4-(difluoromethoxy)phenyl]-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3828585
2-[4-[(E)-3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 8859109
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
CID 7945649
ethyl 4-[2-[3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyloxy]acetyl]piperazine-1-carboxylate
CID 4855736
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555481
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 75127569
(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-(methoxymethyl)phenyl]prop-2-en-1-one
CID 19542837
(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
CID 19550848
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 102603214

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one (CID 6212815) is (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(OCC(=O)N3CCCC3)cc2)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
The InChIKey is FNQJHVBVVSWMHA-ONNFQVAWSA-N. The full InChI is InChI=1S/C23H23F2NO5/c1-29-21-14-16(5-11-20(21)31-23(24)25)4-10-19(27)17-6-8-18(9-7-17)30-15-22(28)26-12-2-3-13-26/h4-11,14,23H,2-3,12-13,15H2,1H3/b10-4+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one has a molecular weight of 431.44 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 6212815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).