2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one

C19H21ClO2 — CID 67365765

IUPAC2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one
SMILESO=C1CCCCCC=C1CC(=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClO2/c20-16-9-7-15(8-10-16)19(11-12-19)18(22)13-14-5-3-1-2-4-6-17(14)21/h5,7-10H,1-4,6,11-13H2
InChIKeyMQBPATIHNJLKOG-UHFFFAOYSA-N
MW316.83 g/mol
LogP4.79
Rot. Bonds4

About 2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one

2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one (PubChem CID 67365765) has the molecular formula C19H21ClO2 and a molecular weight of 316.83 g/mol. Its IUPAC name is 2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one.

Molecular Properties

Compound Name2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one
PubChem CID67365765
Molecular FormulaC19H21ClO2
Molecular Weight316.83 g/mol
Exact Mass316.12
IUPAC Name2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one
SMILESO=C1CCCCCC=C1CC(=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClO2/c20-16-9-7-15(8-10-16)19(11-12-19)18(22)13-14-5-3-1-2-4-6-17(14)21/h5,7-10H,1-4,6,11-13H2
InChIKeyMQBPATIHNJLKOG-UHFFFAOYSA-N
XLogP4.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one?
The IUPAC name of 2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one (CID 67365765) is 2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one.
What is the SMILES notation for 2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one?
The canonical SMILES for 2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one is O=C1CCCCCC=C1CC(=O)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one?
The InChIKey is MQBPATIHNJLKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO2/c20-16-9-7-15(8-10-16)19(11-12-19)18(22)13-14-5-3-1-2-4-6-17(14)21/h5,7-10H,1-4,6,11-13H2.
What are the key properties of 2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one?
2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one has a molecular weight of 316.83 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-chlorophenyl)cyclopropyl]-2-oxoethyl]cyclooct-2-en-1-one is sourced from PubChem (CID 67365765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).