2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one

C17H23ClO3 — CID 126506681

IUPAC2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one
SMILESCOCCCOc1cc(C2CCCCCC2=O)ccc1Cl
InChIInChI=1S/C17H23ClO3/c1-20-10-5-11-21-17-12-13(8-9-15(17)18)14-6-3-2-4-7-16(14)19/h8-9,12,14H,2-7,10-11H2,1H3
InChIKeySRIYJVLYTHHCCV-UHFFFAOYSA-N
MW310.82 g/mol
LogP4.37
Rot. Bonds6

About 2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one

2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one (PubChem CID 126506681) has the molecular formula C17H23ClO3 and a molecular weight of 310.82 g/mol. Its IUPAC name is 2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one
PubChem CID126506681
Molecular FormulaC17H23ClO3
Molecular Weight310.82 g/mol
Exact Mass310.13
IUPAC Name2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one
SMILESCOCCCOc1cc(C2CCCCCC2=O)ccc1Cl
InChIInChI=1S/C17H23ClO3/c1-20-10-5-11-21-17-12-13(8-9-15(17)18)14-6-3-2-4-7-16(14)19/h8-9,12,14H,2-7,10-11H2,1H3
InChIKeySRIYJVLYTHHCCV-UHFFFAOYSA-N
XLogP4.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-3-(3-methoxypropoxy)phenyl]-1-methylpiperidin-4-one
CID 126508556
2-[2-(3-methoxypropyl)pyrazol-3-yl]cycloheptan-1-one
CID 114278044
[4-chloro-3-(3-methoxypropoxy)phenyl]methanol
CID 70333908
2-(4-ethoxyphenyl)cyclohexan-1-one
CID 62801107
2-(4-bromo-3-chlorophenyl)cyclopentan-1-one
CID 130040614
3-chloro-2-(3-methoxypropoxy)-7,8,9,10,11,11a-hexahydro-6aH-cyclohepta[c]isoquinoline
CID 126538018
2-(4-fluoro-3-methylphenyl)cyclohexan-1-one
CID 21082585
1-chloro-2-[3-(2-methoxyethoxy)propoxy]-4-nitrobenzene
CID 103415777
1,4-dichloro-2-(2-cyclohexylethoxy)benzene
CID 114193047
2-(2-methoxyphenyl)cycloheptan-1-one
CID 44718991
N-[(4-chloro-3-methoxyphenyl)methyl]cyclooctanamine
CID 21435425
2-[4-chloro-3-(3-methoxypropoxy)phenyl]-2-(1-methylcyclopropyl)acetaldehyde
CID 118279230

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one?
The IUPAC name of 2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one (CID 126506681) is 2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one.
What is the SMILES notation for 2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one?
The canonical SMILES for 2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one is COCCCOc1cc(C2CCCCCC2=O)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one?
The InChIKey is SRIYJVLYTHHCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO3/c1-20-10-5-11-21-17-12-13(8-9-15(17)18)14-6-3-2-4-7-16(14)19/h8-9,12,14H,2-7,10-11H2,1H3.
What are the key properties of 2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one?
2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one has a molecular weight of 310.82 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(3-methoxypropoxy)phenyl]cycloheptan-1-one is sourced from PubChem (CID 126506681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).