(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

C22H22F3NO3 — CID 46636836

IUPAC(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C2CCCN2C(=O)/C=C/c2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C22H22F3NO3/c1-28-17-9-10-18(20(14-17)29-2)19-7-4-12-26(19)21(27)11-8-15-5-3-6-16(13-15)22(23,24)25/h3,5-6,8-11,13-14,19H,4,7,12H2,1-2H3/b11-8+
InChIKeyVLMJFUCRJNVEPQ-DHZHZOJOSA-N
MW405.42 g/mol
LogP5.10
Rot. Bonds5

About (E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 46636836) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is (E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID46636836
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESCOc1ccc(C2CCCN2C(=O)/C=C/c2cccc(C(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C22H22F3NO3/c1-28-17-9-10-18(20(14-17)29-2)19-7-4-12-26(19)21(27)11-8-15-5-3-6-16(13-15)22(23,24)25/h3,5-6,8-11,13-14,19H,4,7,12H2,1-2H3/b11-8+
InChIKeyVLMJFUCRJNVEPQ-DHZHZOJOSA-N
XLogP5.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 46636964
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 51255877
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
(2R)-1-[3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922252
(E)-1-(2-ethylpiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 134028254
2-(4-aminophenyl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119693376
N-[4-[(E)-3-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 40988640
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)propan-1-one
CID 43048071
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 46636836) is (E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is COc1ccc(C2CCCN2C(=O)/C=C/c2cccc(C(F)(F)F)c2)c(OC)c1.
What is the InChIKey of (E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is VLMJFUCRJNVEPQ-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-28-17-9-10-18(20(14-17)29-2)19-7-4-12-26(19)21(27)11-8-15-5-3-6-16(13-15)22(23,24)25/h3,5-6,8-11,13-14,19H,4,7,12H2,1-2H3/b11-8+.
What are the key properties of (E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 405.42 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 46636836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).