3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene

C16H21ClO — CID 107383757

IUPAC3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene
SMILESCC(C)Oc1ccccc1C1=CC(Cl)CCCC1
InChIInChI=1S/C16H21ClO/c1-12(2)18-16-10-6-5-9-15(16)13-7-3-4-8-14(17)11-13/h5-6,9-12,14H,3-4,7-8H2,1-2H3
InChIKeyCHXVGCSTVBXCFV-UHFFFAOYSA-N
MW264.80 g/mol
LogP5.04
Rot. Bonds3

About 3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene

3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene (PubChem CID 107383757) has the molecular formula C16H21ClO and a molecular weight of 264.80 g/mol. Its IUPAC name is 3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene.

Molecular Properties

Compound Name3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene
PubChem CID107383757
Molecular FormulaC16H21ClO
Molecular Weight264.80 g/mol
Exact Mass264.13
IUPAC Name3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene
SMILESCC(C)Oc1ccccc1C1=CC(Cl)CCCC1
InChIInChI=1S/C16H21ClO/c1-12(2)18-16-10-6-5-9-15(16)13-7-3-4-8-14(17)11-13/h5-6,9-12,14H,3-4,7-8H2,1-2H3
InChIKeyCHXVGCSTVBXCFV-UHFFFAOYSA-N
XLogP5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.80
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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CID 107383616
8-benzyl-3-(2-propan-2-yloxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971014
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CID 175023032
3-(3-chlorocyclohexen-1-yl)-2-methylthiophene
CID 102837955
1-cyclopropyl-2-propan-2-yloxybenzene
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cyclooctyl-(2-propan-2-yloxyphenyl)methanol
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4-chloro-2-cyclopropyl-6-(2-propan-2-yloxyphenyl)pyrimidine
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5-(3-chlorocyclohepten-1-yl)-4-methoxy-1-methylpyrazole
CID 107384005
(R)-cyclopropyl-(2-propan-2-yloxyphenyl)methanamine;hydrochloride
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8-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-1-ol
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7-bicyclo[4.1.0]heptanyl-(2-propan-2-yloxyphenyl)methanamine
CID 105018412
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CID 68811017

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene?
The IUPAC name of 3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene (CID 107383757) is 3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene.
What is the SMILES notation for 3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene?
The canonical SMILES for 3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene is CC(C)Oc1ccccc1C1=CC(Cl)CCCC1.
What is the InChIKey of 3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene?
The InChIKey is CHXVGCSTVBXCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO/c1-12(2)18-16-10-6-5-9-15(16)13-7-3-4-8-14(17)11-13/h5-6,9-12,14H,3-4,7-8H2,1-2H3.
What are the key properties of 3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene?
3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene has a molecular weight of 264.80 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-propan-2-yloxyphenyl)cycloheptene is sourced from PubChem (CID 107383757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).