6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one

C26H23ClO — CID 174304745

IUPAC6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one
SMILESCC1(c2ccccc2)CCCC(C2C=Cc3c(Cl)ccc4cccc2c34)C1=O
InChIInChI=1S/C26H23ClO/c1-26(18-8-3-2-4-9-18)16-6-11-21(25(26)28)19-13-14-22-23(27)15-12-17-7-5-10-20(19)24(17)22/h2-5,7-10,12-15,19,21H,6,11,16H2,1H3
InChIKeyIGYCRMWQAASTFS-UHFFFAOYSA-N
MW386.92 g/mol
LogP6.93
Rot. Bonds2

About 6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one

6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one (PubChem CID 174304745) has the molecular formula C26H23ClO and a molecular weight of 386.92 g/mol. Its IUPAC name is 6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one.

Molecular Properties

Compound Name6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one
PubChem CID174304745
Molecular FormulaC26H23ClO
Molecular Weight386.92 g/mol
Exact Mass386.14
IUPAC Name6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one
SMILESCC1(c2ccccc2)CCCC(C2C=Cc3c(Cl)ccc4cccc2c34)C1=O
InChIInChI=1S/C26H23ClO/c1-26(18-8-3-2-4-9-18)16-6-11-21(25(26)28)19-13-14-22-23(27)15-12-17-7-5-10-20(19)24(17)22/h2-5,7-10,12-15,19,21H,6,11,16H2,1H3
InChIKeyIGYCRMWQAASTFS-UHFFFAOYSA-N
XLogP6.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 174859891
4-(2-phenylethenyl)-1-[4-(2-phenylethenyl)-1H-phenalen-1-yl]-1H-phenalene
CID 173221466
3,4,4a,12a-tetrahydro-2H-chrysen-1-one;1H-pyrrole;sulfane
CID 175318489
2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one
CID 158142988
(1S)-7,7-dichloro-1-phenylbicyclo[3.2.0]heptan-6-one
CID 134891099
7-chloro-3-(1-methylcyclohexyl)-1,3-dihydroindol-2-one
CID 106986742
[(1R,3S)-3-methyl-2-oxo-3-phenylcyclohexyl] 4-nitrobenzoate
CID 10991812
(2S)-2-(1H-inden-1-yl)cyclohexan-1-one
CID 90281446
2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one
CID 22558549
11-azatetracyclo[8.4.0.02,7.03,12]tetradeca-1(10),2(7),3,5,8,13-hexaene
CID 174521661
2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one
CID 161124097
[8-(1,3-dioxan-2-yl)naphthalen-1-yl]-phenylmethanone
CID 10829354

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one?
The IUPAC name of 6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one (CID 174304745) is 6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one.
What is the SMILES notation for 6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one?
The canonical SMILES for 6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one is CC1(c2ccccc2)CCCC(C2C=Cc3c(Cl)ccc4cccc2c34)C1=O.
What is the InChIKey of 6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one?
The InChIKey is IGYCRMWQAASTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClO/c1-26(18-8-3-2-4-9-18)16-6-11-21(25(26)28)19-13-14-22-23(27)15-12-17-7-5-10-20(19)24(17)22/h2-5,7-10,12-15,19,21H,6,11,16H2,1H3.
What are the key properties of 6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one?
6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one has a molecular weight of 386.92 g/mol, XLogP of 6.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-1H-phenalen-1-yl)-2-methyl-2-phenylcyclohexan-1-one is sourced from PubChem (CID 174304745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).