7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one

C19H26Cl2O3 — CID 24870134

IUPAC7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one
SMILESCC1=C(OCC2CCC(Cl)CC2Cl)CCC2=C1OC(C)(C)CC2=O
InChIInChI=1S/C19H26Cl2O3/c1-11-17(23-10-12-4-5-13(20)8-15(12)21)7-6-14-16(22)9-19(2,3)24-18(11)14/h12-13,15H,4-10H2,1-3H3
InChIKeyNJAPIYKHGSVHDF-UHFFFAOYSA-N
MW373.32 g/mol
LogP5.11
Rot. Bonds3

About 7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one

7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one (PubChem CID 24870134) has the molecular formula C19H26Cl2O3 and a molecular weight of 373.32 g/mol. Its IUPAC name is 7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one.

Molecular Properties

Compound Name7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one
PubChem CID24870134
Molecular FormulaC19H26Cl2O3
Molecular Weight373.32 g/mol
Exact Mass372.13
IUPAC Name7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one
SMILESCC1=C(OCC2CCC(Cl)CC2Cl)CCC2=C1OC(C)(C)CC2=O
InChIInChI=1S/C19H26Cl2O3/c1-11-17(23-10-12-4-5-13(20)8-15(12)21)7-6-14-16(22)9-19(2,3)24-18(11)14/h12-13,15H,4-10H2,1-3H3
InChIKeyNJAPIYKHGSVHDF-UHFFFAOYSA-N
XLogP5.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.32
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one with MolForge

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Related Compounds

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ethyl 2-[(2,2-dimethyl-4-oxo-3H-chromen-7-yl)oxy]acetate
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7-chloro-2,2-dimethyl-3H-pyrano[3,2-c]pyridin-4-one
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ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate
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2,2-dimethyl-7-(oxan-4-ylmethoxy)-3H-chromen-4-one
CID 62385499
2,2,8-trimethyl-7-prop-2-ynoxy-3H-chromen-4-one
CID 14161336
6-hydroxy-2,2,6,7,8-pentamethyl-3,4-dihydrochromen-5-one
CID 5248477
methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
CID 102576006
[7-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-2,2,4,6-tetramethyl-3H-1-benzofuran-5-yl] acetate
CID 22846005
7-(2,3-dichloroprop-2-enoxy)-2,2-dimethyl-3H-chromen-4-one
CID 79167757
(4R,6S)-4-hydroxy-6-[1-(2,2,4,6-tetramethyl-5-phenylmethoxy-3H-1-benzofuran-7-yl)ethyl]oxan-2-one
CID 67926480

Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one?
The IUPAC name of 7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one (CID 24870134) is 7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one.
What is the SMILES notation for 7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one?
The canonical SMILES for 7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one is CC1=C(OCC2CCC(Cl)CC2Cl)CCC2=C1OC(C)(C)CC2=O.
What is the InChIKey of 7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one?
The InChIKey is NJAPIYKHGSVHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2O3/c1-11-17(23-10-12-4-5-13(20)8-15(12)21)7-6-14-16(22)9-19(2,3)24-18(11)14/h12-13,15H,4-10H2,1-3H3.
What are the key properties of 7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one?
7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one has a molecular weight of 373.32 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one is sourced from PubChem (CID 24870134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).