6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate

C24H19ClNO3- — CID 58974040

IUPAC6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCC2=CCCC2)n1
InChIInChI=1S/C24H20ClNO3/c25-17-12-13-23(29-15-16-6-1-2-7-16)20(14-17)18-8-3-4-9-19(18)21-10-5-11-22(26-21)24(27)28/h3-6,8-14H,1-2,7,15H2,(H,27,28)/p-1
InChIKeyUMMVPWFABQDOSP-UHFFFAOYSA-M
MW404.87 g/mol
LogP4.92
Rot. Bonds6

About 6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate

6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate (PubChem CID 58974040) has the molecular formula C24H19ClNO3- and a molecular weight of 404.87 g/mol. Its IUPAC name is 6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
PubChem CID58974040
Molecular FormulaC24H19ClNO3-
Molecular Weight404.87 g/mol
Exact Mass404.11
IUPAC Name6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCC2=CCCC2)n1
InChIInChI=1S/C24H20ClNO3/c25-17-12-13-23(29-15-16-6-1-2-7-16)20(14-17)18-8-3-4-9-19(18)21-10-5-11-22(26-21)24(27)28/h3-6,8-14H,1-2,7,15H2,(H,27,28)/p-1
InChIKeyUMMVPWFABQDOSP-UHFFFAOYSA-M
XLogP4.92
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of 6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate (CID 58974040) is 6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for 6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for 6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate is O=C([O-])c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCC2=CCCC2)n1.
What is the InChIKey of 6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
The InChIKey is UMMVPWFABQDOSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20ClNO3/c25-17-12-13-23(29-15-16-6-1-2-7-16)20(14-17)18-8-3-4-9-19(18)21-10-5-11-22(26-21)24(27)28/h3-6,8-14H,1-2,7,15H2,(H,27,28)/p-1.
What are the key properties of 6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate?
6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate has a molecular weight of 404.87 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-chloro-2-(cyclopenten-1-ylmethoxy)phenyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 58974040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).