2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene

C25H22Cl2F2O — CID 59004706

IUPAC2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene
SMILESCc1ccc([C@@H]2C[C@H](COc3ccc(F)c(F)c3)C[C@@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C25H22Cl2F2O/c1-15-2-8-20(23(27)10-15)22-12-16(11-21(22)17-3-5-18(26)6-4-17)14-30-19-7-9-24(28)25(29)13-19/h2-10,13,16,21-22H,11-12,14H2,1H3/t16-,21-,22+/m1/s1
InChIKeyMTWRYADVBYXTQN-HVETUWLQSA-N
MW447.35 g/mol
LogP7.94
Rot. Bonds5

About 2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene

2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene (PubChem CID 59004706) has the molecular formula C25H22Cl2F2O and a molecular weight of 447.35 g/mol. Its IUPAC name is 2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene.

Molecular Properties

Compound Name2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene
PubChem CID59004706
Molecular FormulaC25H22Cl2F2O
Molecular Weight447.35 g/mol
Exact Mass446.10
IUPAC Name2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene
SMILESCc1ccc([C@@H]2C[C@H](COc3ccc(F)c(F)c3)C[C@@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C25H22Cl2F2O/c1-15-2-8-20(23(27)10-15)22-12-16(11-21(22)17-3-5-18(26)6-4-17)14-30-19-7-9-24(28)25(29)13-19/h2-10,13,16,21-22H,11-12,14H2,1H3/t16-,21-,22+/m1/s1
InChIKeyMTWRYADVBYXTQN-HVETUWLQSA-N
XLogP7.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.35
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene?
The IUPAC name of 2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene (CID 59004706) is 2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene.
What is the SMILES notation for 2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene?
The canonical SMILES for 2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene is Cc1ccc([C@@H]2C[C@H](COc3ccc(F)c(F)c3)C[C@@H]2c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene?
The InChIKey is MTWRYADVBYXTQN-HVETUWLQSA-N. The full InChI is InChI=1S/C25H22Cl2F2O/c1-15-2-8-20(23(27)10-15)22-12-16(11-21(22)17-3-5-18(26)6-4-17)14-30-19-7-9-24(28)25(29)13-19/h2-10,13,16,21-22H,11-12,14H2,1H3/t16-,21-,22+/m1/s1.
What are the key properties of 2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene?
2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene has a molecular weight of 447.35 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene is sourced from PubChem (CID 59004706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).