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

C21H22N2O5 — CID 51255877

IUPAC(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H22N2O5/c1-27-17-9-10-20(28-2)18(14-17)19-7-4-12-22(19)21(24)11-8-15-5-3-6-16(13-15)23(25)26/h3,5-6,8-11,13-14,19H,4,7,12H2,1-2H3/b11-8+
InChIKeyPXNUPWMVQVYBLX-DHZHZOJOSA-N
MW382.42 g/mol
LogP3.99
Rot. Bonds6

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

(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 51255877) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID51255877
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H22N2O5/c1-27-17-9-10-20(28-2)18(14-17)19-7-4-12-22(19)21(24)11-8-15-5-3-6-16(13-15)23(25)26/h3,5-6,8-11,13-14,19H,4,7,12H2,1-2H3/b11-8+
InChIKeyPXNUPWMVQVYBLX-DHZHZOJOSA-N
XLogP3.99
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 46637134
(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 46636836
(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
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 46525291
(2R)-2-(2,4-dimethoxyphenyl)-N-(4-nitrophenyl)pyrrolidine-1-carboxamide
CID 39972982
(Z)-N-(2,4-dimethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2268412
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
CID 55462529
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-(3-fluorophenyl)methanone
CID 43033960
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
CID 8832602
(E)-3-(3,4-dimethoxyphenyl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]prop-2-en-1-one
CID 9291540
(2R)-1-[3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922252

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 51255877) is (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is COc1ccc(OC)c(C2CCCN2C(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is PXNUPWMVQVYBLX-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-27-17-9-10-20(28-2)18(14-17)19-7-4-12-22(19)21(24)11-8-15-5-3-6-16(13-15)23(25)26/h3,5-6,8-11,13-14,19H,4,7,12H2,1-2H3/b11-8+.
What are the key properties of (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 382.42 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 51255877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).