(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

C22H25NO4 — CID 46637134

IUPAC(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCC2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C22H25NO4/c1-25-17-9-6-16(7-10-17)8-13-22(24)23-14-4-5-20(23)19-15-18(26-2)11-12-21(19)27-3/h6-13,15,20H,4-5,14H2,1-3H3/b13-8+
InChIKeyRCTYWPQKCVWMQP-MDWZMJQESA-N
MW367.45 g/mol
LogP4.09
Rot. Bonds6

About (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one

(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 46637134) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID46637134
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCC2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C22H25NO4/c1-25-17-9-6-16(7-10-17)8-13-22(24)23-14-4-5-20(23)19-15-18(26-2)11-12-21(19)27-3/h6-13,15,20H,4-5,14H2,1-3H3/b13-8+
InChIKeyRCTYWPQKCVWMQP-MDWZMJQESA-N
XLogP4.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.09
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)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 51255877
(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 46636964
4-[(E)-3-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 26818010
(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 9291540
(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 26663815
(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 46636836
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
1-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 47013445
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275
(E)-3-(5-bromo-2-methoxyphenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42907656
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]prop-2-en-1-one
CID 42943490

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one (CID 46637134) is (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCCC2c2cc(OC)ccc2OC)cc1.
What is the InChIKey of (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is RCTYWPQKCVWMQP-MDWZMJQESA-N. The full InChI is InChI=1S/C22H25NO4/c1-25-17-9-6-16(7-10-17)8-13-22(24)23-14-4-5-20(23)19-15-18(26-2)11-12-21(19)27-3/h6-13,15,20H,4-5,14H2,1-3H3/b13-8+.
What are the key properties of (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one?
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 367.45 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 46637134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).