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

C23H27NO4 — CID 46637641

IUPAC(E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(C2CCCN2C(=O)/C=C/c2cccc(OC)c2OC)cc1
InChIInChI=1S/C23H27NO4/c1-4-28-19-13-10-17(11-14-19)20-8-6-16-24(20)22(25)15-12-18-7-5-9-21(26-2)23(18)27-3/h5,7,9-15,20H,4,6,8,16H2,1-3H3/b15-12+
InChIKeyNDULZHMCQZAQFK-NTCAYCPXSA-N
MW381.47 g/mol
LogP4.48
Rot. Bonds7

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

(E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 46637641) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID46637641
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESCCOc1ccc(C2CCCN2C(=O)/C=C/c2cccc(OC)c2OC)cc1
InChIInChI=1S/C23H27NO4/c1-4-28-19-13-10-17(11-14-19)20-8-6-16-24(20)22(25)15-12-18-7-5-9-21(26-2)23(18)27-3/h5,7,9-15,20H,4,6,8,16H2,1-3H3/b15-12+
InChIKeyNDULZHMCQZAQFK-NTCAYCPXSA-N
XLogP4.48
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.48
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-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 55439810
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 46647186
(E)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-pyridin-4-ylprop-2-en-1-one
CID 134040270
2-[4-[(E)-3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 46637659
(E)-3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42919837
(E)-3-(5-bromo-2-methoxyphenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 42907656
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
3-(2,5-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 134047616
(E)-4-(dimethylamino)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]but-2-en-1-one
CID 166416164
(3-bromo-4-methoxyphenyl)-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46421562
(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 26663815
(E)-3-(2-ethoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 82041550

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 46637641) is (E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one is CCOc1ccc(C2CCCN2C(=O)/C=C/c2cccc(OC)c2OC)cc1.
What is the InChIKey of (E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NDULZHMCQZAQFK-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H27NO4/c1-4-28-19-13-10-17(11-14-19)20-8-6-16-24(20)22(25)15-12-18-7-5-9-21(26-2)23(18)27-3/h5,7,9-15,20H,4,6,8,16H2,1-3H3/b15-12+.
What are the key properties of (E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 381.47 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethoxyphenyl)-1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 46637641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).