ethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate

C34H29ClN2O4 — CID 87625034

IUPACethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccccc2)nc1-c1ccccc1.CCOC(=O)c1ccc(-c2ccccc2)nc1Cl
InChIInChI=1S/C20H17NO2.C14H12ClNO2/c1-2-23-20(22)17-13-14-18(15-9-5-3-6-10-15)21-19(17)16-11-7-4-8-12-16;1-2-18-14(17)11-8-9-12(16-13(11)15)10-6-4-3-5-7-10/h3-14H,2H2,1H3;3-9H,2H2,1H3
InChIKeyNVGRMEMNEOEQPN-UHFFFAOYSA-N
MW565.07 g/mol
LogP8.17
Rot. Bonds7

About ethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate

ethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate (PubChem CID 87625034) has the molecular formula C34H29ClN2O4 and a molecular weight of 565.07 g/mol. Its IUPAC name is ethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate
PubChem CID87625034
Molecular FormulaC34H29ClN2O4
Molecular Weight565.07 g/mol
Exact Mass564.18
IUPAC Nameethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2ccccc2)nc1-c1ccccc1.CCOC(=O)c1ccc(-c2ccccc2)nc1Cl
InChIInChI=1S/C20H17NO2.C14H12ClNO2/c1-2-23-20(22)17-13-14-18(15-9-5-3-6-10-15)21-19(17)16-11-7-4-8-12-16;1-2-18-14(17)11-8-9-12(16-13(11)15)10-6-4-3-5-7-10/h3-14H,2H2,1H3;3-9H,2H2,1H3
InChIKeyNVGRMEMNEOEQPN-UHFFFAOYSA-N
XLogP8.17
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.07
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
Ethyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 710825
Ethyl 2-(chloromethyl)-4-phenylquinoline-3-carboxylate
CID 2512575
Ethyl 2,4-dichloroquinoline-3-carboxylate
CID 228269
ethyl 6-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)-2-phenylpyridine-3-carboxylate
CID 90644882
6-(4-Chlorophenyl)-2-methyl-3-pyridinecarboxylic acid methyl ester
CID 822962
Methyl 2-chloroquinoline-3-carboxylate
CID 10966076
Ethyl 2-methyl-4-phenylquinoline-3-carboxylate;hydrochloride
CID 12006291
N-(4-ethoxycarbonylphenyl)-2,4,6-triphenylpyridinium perchlorate
CID 12531404
Propyl 4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoate perchlorate
CID 24892253
Dipropyl 2-(3-chlorophenyl)-4,6-diethylpyridine-3,5-dicarboxylate
CID 44413098
Ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate (CID 87625034) is ethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate is CCOC(=O)c1ccc(-c2ccccc2)nc1-c1ccccc1.CCOC(=O)c1ccc(-c2ccccc2)nc1Cl.
What is the InChIKey of ethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate?
The InChIKey is NVGRMEMNEOEQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO2.C14H12ClNO2/c1-2-23-20(22)17-13-14-18(15-9-5-3-6-10-15)21-19(17)16-11-7-4-8-12-16;1-2-18-14(17)11-8-9-12(16-13(11)15)10-6-4-3-5-7-10/h3-14H,2H2,1H3;3-9H,2H2,1H3.
What are the key properties of ethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate?
ethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate has a molecular weight of 565.07 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate is sourced from PubChem (CID 87625034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).