(E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one

C13H13Cl2NO3 — CID 106671313

IUPAC(E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)N1CC(O)C(O)C1
InChIInChI=1S/C13H13Cl2NO3/c14-9-3-1-2-8(13(9)15)4-5-12(19)16-6-10(17)11(18)7-16/h1-5,10-11,17-18H,6-7H2/b5-4+
InChIKeyRHKOWLOGFXZDEM-SNAWJCMRSA-N
MW302.16 g/mol
LogP1.57
Rot. Bonds2

About (E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one

(E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 106671313) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
PubChem CID106671313
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name(E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc(Cl)c1Cl)N1CC(O)C(O)C1
InChIInChI=1S/C13H13Cl2NO3/c14-9-3-1-2-8(13(9)15)4-5-12(19)16-6-10(17)11(18)7-16/h1-5,10-11,17-18H,6-7H2/b5-4+
InChIKeyRHKOWLOGFXZDEM-SNAWJCMRSA-N
XLogP1.57
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 76951701
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 77104242
3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79403582
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 74511377
3-(2,3-dichlorophenyl)-1-[3-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 76941388
4-[3-(2,3-dichlorophenyl)prop-2-enoyl]piperazin-2-one
CID 74607633
3-(2,3-dichlorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 126793281
(E)-3-(2,3-dichlorophenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158405
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
(E)-3-(2,3-dichlorophenyl)prop-2-enoate
CID 2063719
(E)-3-(2,3-dichlorophenyl)-1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26869539
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034589

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one (CID 106671313) is (E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one is O=C(/C=C/c1cccc(Cl)c1Cl)N1CC(O)C(O)C1.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is RHKOWLOGFXZDEM-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c14-9-3-1-2-8(13(9)15)4-5-12(19)16-6-10(17)11(18)7-16/h1-5,10-11,17-18H,6-7H2/b5-4+.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one?
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 302.16 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 106671313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).