(4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone

C27H31ClO3 — CID 141379295

IUPAC(4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc2c(c1)C(C1CCCCC1)(C1CCCCC1)OCO2
InChIInChI=1S/C27H31ClO3/c28-23-14-11-19(12-15-23)26(29)20-13-16-25-24(17-20)27(31-18-30-25,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h11-17,21-22H,1-10,18H2
InChIKeyAPNLKPKQHIFDPC-UHFFFAOYSA-N
MW439.00 g/mol
LogP7.29
Rot. Bonds4

About (4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone

(4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone (PubChem CID 141379295) has the molecular formula C27H31ClO3 and a molecular weight of 439.00 g/mol. Its IUPAC name is (4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone
PubChem CID141379295
Molecular FormulaC27H31ClO3
Molecular Weight439.00 g/mol
Exact Mass438.20
IUPAC Name(4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)c1ccc2c(c1)C(C1CCCCC1)(C1CCCCC1)OCO2
InChIInChI=1S/C27H31ClO3/c28-23-14-11-19(12-15-23)26(29)20-13-16-25-24(17-20)27(31-18-30-25,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h11-17,21-22H,1-10,18H2
InChIKeyAPNLKPKQHIFDPC-UHFFFAOYSA-N
XLogP7.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.00
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-chloro-4,4-dicyclopentyl-1,3-benzodioxin-2-yl) hydrogen carbonate
CID 130331915
(4S)-4-(1,3-benzodioxol-5-yl)-5-(4-chlorobenzoyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 7858271
6-chloro-4,4-dicyclohexyl-7-fluoro-1,3-benzodioxine-2-carboxylic acid
CID 72545699
[4-amino-3-(cyclohexylamino)phenyl]-(4-chlorophenyl)methanone
CID 59778728
2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone
CID 100885563
7-(4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 3087782
cyclooctyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293291
1-(4-chlorophenyl)-2-[cyclohexyl(methyl)amino]ethanone
CID 43219367
(4-chlorophenyl)-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)methanone
CID 102355241
(4-bromophenyl)-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanone
CID 107293324
(3-chloro-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 63093813
5-[4-(4-chloro-N-methylanilino)benzoyl]-2-cyclohexylsulfinylbenzoic acid
CID 58579603

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone (CID 141379295) is (4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone is O=C(c1ccc(Cl)cc1)c1ccc2c(c1)C(C1CCCCC1)(C1CCCCC1)OCO2.
What is the InChIKey of (4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone?
The InChIKey is APNLKPKQHIFDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClO3/c28-23-14-11-19(12-15-23)26(29)20-13-16-25-24(17-20)27(31-18-30-25,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h11-17,21-22H,1-10,18H2.
What are the key properties of (4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone?
(4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone has a molecular weight of 439.00 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(4,4-dicyclohexyl-1,3-benzodioxin-6-yl)methanone is sourced from PubChem (CID 141379295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).