[4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone

C21H21ClO2 — CID 177185601

IUPAC[4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone
SMILESO=C(C1=CCCCCC1)c1ccc(COc2ccccc2Cl)cc1
InChIInChI=1S/C21H21ClO2/c22-19-9-5-6-10-20(19)24-15-16-11-13-18(14-12-16)21(23)17-7-3-1-2-4-8-17/h5-7,9-14H,1-4,8,15H2
InChIKeyIDPMEAFIESKJEU-UHFFFAOYSA-N
MW340.85 g/mol
LogP5.99
Rot. Bonds5

About [4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone

[4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone (PubChem CID 177185601) has the molecular formula C21H21ClO2 and a molecular weight of 340.85 g/mol. Its IUPAC name is [4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone.

Molecular Properties

Compound Name[4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone
PubChem CID177185601
Molecular FormulaC21H21ClO2
Molecular Weight340.85 g/mol
Exact Mass340.12
IUPAC Name[4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone
SMILESO=C(C1=CCCCCC1)c1ccc(COc2ccccc2Cl)cc1
InChIInChI=1S/C21H21ClO2/c22-19-9-5-6-10-20(19)24-15-16-11-13-18(14-12-16)21(23)17-7-3-1-2-4-8-17/h5-7,9-14H,1-4,8,15H2
InChIKeyIDPMEAFIESKJEU-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.85
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone?
The IUPAC name of [4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone (CID 177185601) is [4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone.
What is the SMILES notation for [4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone?
The canonical SMILES for [4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone is O=C(C1=CCCCCC1)c1ccc(COc2ccccc2Cl)cc1.
What is the InChIKey of [4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone?
The InChIKey is IDPMEAFIESKJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO2/c22-19-9-5-6-10-20(19)24-15-16-11-13-18(14-12-16)21(23)17-7-3-1-2-4-8-17/h5-7,9-14H,1-4,8,15H2.
What are the key properties of [4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone?
[4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone has a molecular weight of 340.85 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenoxy)methyl]phenyl]-(cyclohepten-1-yl)methanone is sourced from PubChem (CID 177185601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).