(E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide

C13H15Cl2NO4 — CID 107845891

IUPAC(E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)ccc1Cl)NC(CO)(CO)CO
InChIInChI=1S/C13H15Cl2NO4/c14-10-2-3-11(15)9(5-10)1-4-12(20)16-13(6-17,7-18)8-19/h1-5,17-19H,6-8H2,(H,16,20)/b4-1+
InChIKeyGTUIXMVQVRHHKX-DAFODLJHSA-N
MW320.17 g/mol
LogP0.84
Rot. Bonds6

About (E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide

(E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide (PubChem CID 107845891) has the molecular formula C13H15Cl2NO4 and a molecular weight of 320.17 g/mol. Its IUPAC name is (E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
PubChem CID107845891
Molecular FormulaC13H15Cl2NO4
Molecular Weight320.17 g/mol
Exact Mass319.04
IUPAC Name(E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Cl)ccc1Cl)NC(CO)(CO)CO
InChIInChI=1S/C13H15Cl2NO4/c14-10-2-3-11(15)9(5-10)1-4-12(20)16-13(6-17,7-18)8-19/h1-5,17-19H,6-8H2,(H,16,20)/b4-1+
InChIKeyGTUIXMVQVRHHKX-DAFODLJHSA-N
XLogP0.84
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)prop-2-enamide
CID 103933535
(E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981592
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(3-chloro-4-methylphenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107847320
3-(2,5-dichlorophenyl)-N-[2-(hydroxymethyl)phenyl]prop-2-enamide
CID 76905371
3-(2,5-dichlorophenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112873
4-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-3-hydroxy-3-methylbutanoic acid
CID 77110999
(E)-N-cyclopentyloxy-3-(2,5-dichlorophenyl)prop-2-enamide
CID 83235404
5-[3-(2,5-dichlorophenyl)prop-2-enoylamino]pentanoic acid
CID 76931623
(2S)-4-amino-2-[3-(2,5-dichlorophenyl)prop-2-enoylamino]-4-oxobutanoic acid
CID 78950377
(E)-3-(2,5-dichlorophenyl)-N-(3-hydroxypentyl)prop-2-enamide
CID 115703465
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[10-[(E)-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-oxoprop-1-enyl]anthracen-9-yl]prop-2-enamide
CID 54754498

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide (CID 107845891) is (E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide is O=C(/C=C/c1cc(Cl)ccc1Cl)NC(CO)(CO)CO.
What is the InChIKey of (E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide?
The InChIKey is GTUIXMVQVRHHKX-DAFODLJHSA-N. The full InChI is InChI=1S/C13H15Cl2NO4/c14-10-2-3-11(15)9(5-10)1-4-12(20)16-13(6-17,7-18)8-19/h1-5,17-19H,6-8H2,(H,16,20)/b4-1+.
What are the key properties of (E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide?
(E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide has a molecular weight of 320.17 g/mol, XLogP of 0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dichlorophenyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide is sourced from PubChem (CID 107845891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).