2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane

C20H21Cl — CID 122447867

IUPAC2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane
SMILESClc1ccccc1Cc1ccc(C2CC3(CCC3)C2)cc1
InChIInChI=1S/C20H21Cl/c21-19-5-2-1-4-17(19)12-15-6-8-16(9-7-15)18-13-20(14-18)10-3-11-20/h1-2,4-9,18H,3,10-14H2
InChIKeyVAMWWIAABICURI-UHFFFAOYSA-N
MW296.84 g/mol
LogP5.98
Rot. Bonds3

About 2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane

2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane (PubChem CID 122447867) has the molecular formula C20H21Cl and a molecular weight of 296.84 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane
PubChem CID122447867
Molecular FormulaC20H21Cl
Molecular Weight296.84 g/mol
Exact Mass296.13
IUPAC Name2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane
SMILESClc1ccccc1Cc1ccc(C2CC3(CCC3)C2)cc1
InChIInChI=1S/C20H21Cl/c21-19-5-2-1-4-17(19)12-15-6-8-16(9-7-15)18-13-20(14-18)10-3-11-20/h1-2,4-9,18H,3,10-14H2
InChIKeyVAMWWIAABICURI-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.84
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane (CID 122447867) is 2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane is Clc1ccccc1Cc1ccc(C2CC3(CCC3)C2)cc1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane?
The InChIKey is VAMWWIAABICURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl/c21-19-5-2-1-4-17(19)12-15-6-8-16(9-7-15)18-13-20(14-18)10-3-11-20/h1-2,4-9,18H,3,10-14H2.
What are the key properties of 2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane?
2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane has a molecular weight of 296.84 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methyl]phenyl]spiro[3.3]heptane is sourced from PubChem (CID 122447867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).