(4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate

C31H24ClF2NO3 — CID 21113000

IUPAC(4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
SMILESO=C(OCc1ccc(F)cc1)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)n1
InChIInChI=1S/C31H24ClF2NO3/c32-22-11-16-30(37-18-20-7-12-23(33)13-8-20)27(17-22)25-3-1-4-26(25)28-5-2-6-29(35-28)31(36)38-19-21-9-14-24(34)15-10-21/h2,5-17H,1,3-4,18-19H2
InChIKeyDZDOQEORCZUNHW-UHFFFAOYSA-N
MW531.99 g/mol
LogP8.04
Rot. Bonds8

About (4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate

(4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate (PubChem CID 21113000) has the molecular formula C31H24ClF2NO3 and a molecular weight of 531.99 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
PubChem CID21113000
Molecular FormulaC31H24ClF2NO3
Molecular Weight531.99 g/mol
Exact Mass531.14
IUPAC Name(4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
SMILESO=C(OCc1ccc(F)cc1)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)n1
InChIInChI=1S/C31H24ClF2NO3/c32-22-11-16-30(37-18-20-7-12-23(33)13-8-20)27(17-22)25-3-1-4-26(25)28-5-2-6-29(35-28)31(36)38-19-21-9-14-24(34)15-10-21/h2,5-17H,1,3-4,18-19H2
InChIKeyDZDOQEORCZUNHW-UHFFFAOYSA-N
XLogP8.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.99
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate (CID 21113000) is (4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate is O=C(OCc1ccc(F)cc1)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3)CCC2)n1.
What is the InChIKey of (4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
The InChIKey is DZDOQEORCZUNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClF2NO3/c32-22-11-16-30(37-18-20-7-12-23(33)13-8-20)27(17-22)25-3-1-4-26(25)28-5-2-6-29(35-28)31(36)38-19-21-9-14-24(34)15-10-21/h2,5-17H,1,3-4,18-19H2.
What are the key properties of (4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate?
(4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate has a molecular weight of 531.99 g/mol, XLogP of 8.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 6-[2-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 21113000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).