1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one

C19H27ClO2 — CID 70445084

IUPAC1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC2CCC(CCCCl)CC2)cc1
InChIInChI=1S/C19H27ClO2/c1-2-19(21)17-9-11-18(12-10-17)22-14-16-7-5-15(6-8-16)4-3-13-20/h9-12,15-16H,2-8,13-14H2,1H3
InChIKeyXTVDLHPEMMIFQT-UHFFFAOYSA-N
MW322.88 g/mol
LogP5.48
Rot. Bonds8

About 1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one

1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one (PubChem CID 70445084) has the molecular formula C19H27ClO2 and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one
PubChem CID70445084
Molecular FormulaC19H27ClO2
Molecular Weight322.88 g/mol
Exact Mass322.17
IUPAC Name1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC2CCC(CCCCl)CC2)cc1
InChIInChI=1S/C19H27ClO2/c1-2-19(21)17-9-11-18(12-10-17)22-14-16-7-5-15(6-8-16)4-3-13-20/h9-12,15-16H,2-8,13-14H2,1H3
InChIKeyXTVDLHPEMMIFQT-UHFFFAOYSA-N
XLogP5.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.88
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(cyclobutylmethoxy)phenyl]propan-1-one
CID 65459422
1-[4-[(4-propylcyclohexyl)methoxy]phenyl]prop-2-en-1-one
CID 59695761
4-[[4-(methoxymethyl)cyclohexyl]methoxy]benzoic acid
CID 71350280
4-(cyclopropylmethoxy)-N-ethylbenzamide
CID 60572461
1-[4-(oxolan-2-ylmethoxy)phenyl]propan-1-one
CID 24702536
1-[3-bromo-5-(cyclopropylmethoxy)phenyl]propan-1-one
CID 162239378
1-[(4-butylcyclohexyl)methoxy]-4-fluorobenzene
CID 173416825
4-(cyclopropylmethoxy)-N-ethoxybenzamide
CID 60572474
1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 161120964
[4-(cyclopropylmethoxy)phenyl] acetate
CID 91264469
(3,4,5-trifluorophenyl) 4-[[4-(4-butylcyclohexyl)cyclohexyl]methoxy]benzoate
CID 54207754
[4-(cyclopentylmethoxy)phenyl]-cyclopropylmethanone
CID 6482543

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one (CID 70445084) is 1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC2CCC(CCCCl)CC2)cc1.
What is the InChIKey of 1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one?
The InChIKey is XTVDLHPEMMIFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO2/c1-2-19(21)17-9-11-18(12-10-17)22-14-16-7-5-15(6-8-16)4-3-13-20/h9-12,15-16H,2-8,13-14H2,1H3.
What are the key properties of 1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one?
1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one has a molecular weight of 322.88 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-chloropropyl)cyclohexyl]methoxy]phenyl]propan-1-one is sourced from PubChem (CID 70445084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).