(E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol

C21H17Cl2NO2 — CID 143201409

IUPAC(E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol
SMILESO/C(=C(\Cc1cccc(Cl)c1)C(O)c1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl2NO2/c22-17-8-6-15(7-9-17)20(25)19(12-14-3-1-5-18(23)11-14)21(26)16-4-2-10-24-13-16/h1-11,13,21,25-26H,12H2/b20-19+
InChIKeyLMIPDABAOTZALW-FMQUCBEESA-N
MW386.28 g/mol
LogP5.63
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol

(E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol (PubChem CID 143201409) has the molecular formula C21H17Cl2NO2 and a molecular weight of 386.28 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol
PubChem CID143201409
Molecular FormulaC21H17Cl2NO2
Molecular Weight386.28 g/mol
Exact Mass385.06
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol
SMILESO/C(=C(\Cc1cccc(Cl)c1)C(O)c1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H17Cl2NO2/c22-17-8-6-15(7-9-17)20(25)19(12-14-3-1-5-18(23)11-14)21(26)16-4-2-10-24-13-16/h1-11,13,21,25-26H,12H2/b20-19+
InChIKeyLMIPDABAOTZALW-FMQUCBEESA-N
XLogP5.63
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.28
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3-[1-bromo-2-(3-chlorophenyl)ethyl]pyridine
CID 63018759
3-[1-chloro-2-(3-chlorophenyl)ethyl]pyridine
CID 63016855
4-amino-1-(3-chlorophenoxy)-4-(4-chlorophenyl)-3-[hydroxy(pyridin-3-yl)methyl]but-3-en-2-one
CID 173481088
3-(3-chlorophenyl)-2-pyridin-3-ylpropan-1-amine
CID 83825270
3-(3-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoic acid
CID 150700300
3-amino-1-(4-butylphenyl)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
CID 153035256
2-(2,4-dichlorophenyl)-1,3-dipyridin-3-ylpropan-1-ol
CID 70510374
(1R)-2-phenyl-1-pyridin-3-ylethanol
CID 93312258
3-[1-chloro-2-(4-chlorophenyl)ethyl]pyridine
CID 63016477
1-(3-chlorophenyl)-N'-pyridin-3-ylethane-1,2-diamine
CID 69494557
3-amino-1-(4-chlorophenyl)-3-(2-fluorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-en-1-one
CID 152809521
(3,5-dichlorophenyl)-pyridin-3-ylmethanol
CID 63900537

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol (CID 143201409) is (E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol is O/C(=C(\Cc1cccc(Cl)c1)C(O)c1cccnc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol?
The InChIKey is LMIPDABAOTZALW-FMQUCBEESA-N. The full InChI is InChI=1S/C21H17Cl2NO2/c22-17-8-6-15(7-9-17)20(25)19(12-14-3-1-5-18(23)11-14)21(26)16-4-2-10-24-13-16/h1-11,13,21,25-26H,12H2/b20-19+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol?
(E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol has a molecular weight of 386.28 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-[(3-chlorophenyl)methyl]-3-pyridin-3-ylprop-1-ene-1,3-diol is sourced from PubChem (CID 143201409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).