sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate

C25H21ClNNaO3 — CID 59808916

IUPACsodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCCC2)n1.[Na+]
InChIInChI=1S/C25H22ClNO3.Na/c26-18-13-14-24(30-16-17-7-2-1-3-8-17)21(15-18)19-9-4-5-10-20(19)22-11-6-12-23(27-22)25(28)29;/h1-3,6-8,11-15H,4-5,9-10,16H2,(H,28,29);/q;+1/p-1
InChIKeyPSFQGTPADGEQGS-UHFFFAOYSA-M
MW441.89 g/mol
LogP2.17
Rot. Bonds6

About sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate

sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate (PubChem CID 59808916) has the molecular formula C25H21ClNNaO3 and a molecular weight of 441.89 g/mol. Its IUPAC name is sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namesodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate
PubChem CID59808916
Molecular FormulaC25H21ClNNaO3
Molecular Weight441.89 g/mol
Exact Mass441.11
IUPAC Namesodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCCC2)n1.[Na+]
InChIInChI=1S/C25H22ClNO3.Na/c26-18-13-14-24(30-16-17-7-2-1-3-8-17)21(15-18)19-9-4-5-10-20(19)22-11-6-12-23(27-22)25(28)29;/h1-3,6-8,11-15H,4-5,9-10,16H2,(H,28,29);/q;+1/p-1
InChIKeyPSFQGTPADGEQGS-UHFFFAOYSA-M
XLogP2.17
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chlorophenyl)methyl 6-[2-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 58887654
6-[2-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid;(4-chlorophenyl)methyl 6-[2-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 162114702
2-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]pyridine
CID 70971545
6-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclohexen-1-yl]pyridine-2-carboxylic acid
CID 11362994
6-[2-[5-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 21112867
2-[2-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine
CID 91031962
6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
CID 58974040
6-[2-(5-chloro-2-methoxyphenyl)cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 21113006
5-[2-(5-chloro-2-phenylmethoxyphenyl)cyclopenten-1-yl]-2-fluorobenzoic acid
CID 21112963
6-[2-[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]phenyl]pyridine-2-carboxylate
CID 91900452
sodium 6-[2-(5-chloro-2-cyclopentyloxyphenyl)phenyl]pyridine-2-carboxylate
CID 23699583
6-[(5-chloro-2-phenylmethoxyphenyl)methyl]pyridine-2-carboxamide;hydrochloride
CID 140535401

Frequently Asked Questions

What is the IUPAC name of sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate?
The IUPAC name of sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate (CID 59808916) is sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate?
The canonical SMILES for sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate is O=C([O-])c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCCC2)n1.[Na+].
What is the InChIKey of sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate?
The InChIKey is PSFQGTPADGEQGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22ClNO3.Na/c26-18-13-14-24(30-16-17-7-2-1-3-8-17)21(15-18)19-9-4-5-10-20(19)22-11-6-12-23(27-22)25(28)29;/h1-3,6-8,11-15H,4-5,9-10,16H2,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate?
sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate has a molecular weight of 441.89 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-[2-(5-chloro-2-phenylmethoxyphenyl)cyclohexen-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 59808916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).