ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate

C25H26ClNO3 — CID 58974061

IUPACethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCCC(C)C)n1
InChIInChI=1S/C25H26ClNO3/c1-4-29-25(28)23-11-7-10-22(27-23)20-9-6-5-8-19(20)21-16-18(26)12-13-24(21)30-15-14-17(2)3/h5-13,16-17H,4,14-15H2,1-3H3
InChIKeyNKPDXHSGVXRBAR-UHFFFAOYSA-N
MW423.94 g/mol
LogP6.67
Rot. Bonds8

About ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate

ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 58974061) has the molecular formula C25H26ClNO3 and a molecular weight of 423.94 g/mol. Its IUPAC name is ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate
PubChem CID58974061
Molecular FormulaC25H26ClNO3
Molecular Weight423.94 g/mol
Exact Mass423.16
IUPAC Nameethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCCC(C)C)n1
InChIInChI=1S/C25H26ClNO3/c1-4-29-25(28)23-11-7-10-22(27-23)20-9-6-5-8-19(20)21-16-18(26)12-13-24(21)30-15-14-17(2)3/h5-13,16-17H,4,14-15H2,1-3H3
InChIKeyNKPDXHSGVXRBAR-UHFFFAOYSA-N
XLogP6.67
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.94
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-[2-[5-chloro-2-[(E)-2-methylbut-2-enoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 58974058
ethyl 2-[5-chloro-2-(3-methylbutoxy)phenyl]-2-oxoacetate
CID 91656412
6-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 91900452
6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 58974040
6-[2-[5-chloro-2-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 58974056
(4-chlorophenyl)methyl 6-[2-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 58887654
sodium 6-[2-(5-chloro-2-cyclopentyloxyphenyl)phenyl]pyridine-2-carboxylate
CID 23699583
ethyl 6-[2-(5-chloro-2-methoxyphenyl)pyrrol-1-yl]pyridine-2-carboxylate
CID 58838264
ethane;ethyl 6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxylate
CID 143249319
4-methylpentyl 6-chloropyridine-2-carboxylate
CID 63841499
3-[5-chloro-2-(3-methylbutoxy)phenyl]-1,2-oxazole
CID 123150652
sodium 6-[2-[5-bromo-2-[(2S)-2-methylbutoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 23690268

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate (CID 58974061) is ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCCC(C)C)n1.
What is the InChIKey of ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is NKPDXHSGVXRBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO3/c1-4-29-25(28)23-11-7-10-22(27-23)20-9-6-5-8-19(20)21-16-18(26)12-13-24(21)30-15-14-17(2)3/h5-13,16-17H,4,14-15H2,1-3H3.
What are the key properties of ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate?
ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 423.94 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[5-chloro-2-(3-methylbutoxy)phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 58974061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).