benzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate

C21H15Cl2NO3 — CID 135489190

IUPACbenzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate
SMILESO=C(OCc1ccccc1)/C(=C(\O)c1ccc(Cl)cc1Cl)c1ccccn1
InChIInChI=1S/C21H15Cl2NO3/c22-15-9-10-16(17(23)12-15)20(25)19(18-8-4-5-11-24-18)21(26)27-13-14-6-2-1-3-7-14/h1-12,25H,13H2/b20-19-
InChIKeySBZHUOPMQZMHSS-VXPUYCOJSA-N
MW400.26 g/mol
LogP5.56
Rot. Bonds5

About benzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate

benzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate (PubChem CID 135489190) has the molecular formula C21H15Cl2NO3 and a molecular weight of 400.26 g/mol. Its IUPAC name is benzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate.

Molecular Properties

Compound Namebenzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate
PubChem CID135489190
Molecular FormulaC21H15Cl2NO3
Molecular Weight400.26 g/mol
Exact Mass399.04
IUPAC Namebenzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate
SMILESO=C(OCc1ccccc1)/C(=C(\O)c1ccc(Cl)cc1Cl)c1ccccn1
InChIInChI=1S/C21H15Cl2NO3/c22-15-9-10-16(17(23)12-15)20(25)19(18-8-4-5-11-24-18)21(26)27-13-14-6-2-1-3-7-14/h1-12,25H,13H2/b20-19-
InChIKeySBZHUOPMQZMHSS-VXPUYCOJSA-N
XLogP5.56
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.26
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (Z)-3-(2,3-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate
CID 136903517
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
(4-chlorophenyl)methyl 2,4-dichlorobenzoate
CID 962047
(2,5-dichlorophenyl)-pyridin-2-ylmethanone
CID 16638529
2-[benzyl(pyridin-2-yl)amino]-1-(2,4-dichlorophenyl)ethanone
CID 118985422
N-[(Z)-1-(2,4-dichlorophenyl)ethylideneamino]pyridine-2-carboxamide
CID 5402845
2,4-dichlorobenzoyl chloride;phenylmethanamine
CID 159329355
pyridin-2-ylmethyl 4-chloro-2-hydroxybenzoate
CID 43054090
(4-phenylphenyl)methyl pyridine-2-carboxylate
CID 7477623
1-(2,4-dichlorophenyl)-2-(5-phenylmethoxy-1H-pyrazol-4-yl)ethanone
CID 66652094
(2,4-dichlorophenyl)-pyrimidin-2-ylmethanone
CID 154508101
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346

Frequently Asked Questions

What is the IUPAC name of benzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate?
The IUPAC name of benzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate (CID 135489190) is benzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate.
What is the SMILES notation for benzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate?
The canonical SMILES for benzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate is O=C(OCc1ccccc1)/C(=C(\O)c1ccc(Cl)cc1Cl)c1ccccn1.
What is the InChIKey of benzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate?
The InChIKey is SBZHUOPMQZMHSS-VXPUYCOJSA-N. The full InChI is InChI=1S/C21H15Cl2NO3/c22-15-9-10-16(17(23)12-15)20(25)19(18-8-4-5-11-24-18)21(26)27-13-14-6-2-1-3-7-14/h1-12,25H,13H2/b20-19-.
What are the key properties of benzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate?
benzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate has a molecular weight of 400.26 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (Z)-3-(2,4-dichlorophenyl)-3-hydroxy-2-pyridin-2-ylprop-2-enoate is sourced from PubChem (CID 135489190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).