3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one

C30H39FO2 — CID 141494490

IUPAC3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one
SMILESCCCCCCCCCCc1ccc2c(oc(=O)c3cc(C4CCC(C)CC4)ccc32)c1F
InChIInChI=1S/C30H39FO2/c1-3-4-5-6-7-8-9-10-11-23-16-19-26-25-18-17-24(22-14-12-21(2)13-15-22)20-27(25)30(32)33-29(26)28(23)31/h16-22H,3-15H2,1-2H3
InChIKeyMDTGUUUTPHHAPJ-UHFFFAOYSA-N
MW450.64 g/mol
LogP9.06
Rot. Bonds10

About 3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one

3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one (PubChem CID 141494490) has the molecular formula C30H39FO2 and a molecular weight of 450.64 g/mol. Its IUPAC name is 3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one.

Molecular Properties

Compound Name3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one
PubChem CID141494490
Molecular FormulaC30H39FO2
Molecular Weight450.64 g/mol
Exact Mass450.29
IUPAC Name3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one
SMILESCCCCCCCCCCc1ccc2c(oc(=O)c3cc(C4CCC(C)CC4)ccc32)c1F
InChIInChI=1S/C30H39FO2/c1-3-4-5-6-7-8-9-10-11-23-16-19-26-25-18-17-24(22-14-12-21(2)13-15-22)20-27(25)30(32)33-29(26)28(23)31/h16-22H,3-15H2,1-2H3
InChIKeyMDTGUUUTPHHAPJ-UHFFFAOYSA-N
XLogP9.06
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-(4-decylcyclohexyl)-4-fluoro-3-nonylbenzo[c]chromen-6-one
CID 141494617
4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one
CID 141494453
8-(4-butylcyclohexyl)-3-decyl-4-fluorobenzo[c]chromen-6-one
CID 141494219
3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromene-6-thione
CID 141494284
4-fluoro-3-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
CID 141494465
4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one
CID 141494515
8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
CID 141494410
4-fluoro-8-(4-heptylcyclohexyl)-3-nonylbenzo[c]chromene-6-thione
CID 141494300
4-fluoro-3-octylbenzo[c]chromen-6-one
CID 141230052
4-fluoro-8-(4-hexylphenyl)-3-nonylbenzo[c]chromen-6-one
CID 141229950
4-fluoro-3-heptyl-8-(4-hexylphenyl)benzo[c]chromen-6-one
CID 141230138
3-decyl-4-fluoro-8-(4-pentylphenyl)benzo[c]chromen-6-one
CID 141229931

Frequently Asked Questions

What is the IUPAC name of 3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one?
The IUPAC name of 3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one (CID 141494490) is 3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one.
What is the SMILES notation for 3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one?
The canonical SMILES for 3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one is CCCCCCCCCCc1ccc2c(oc(=O)c3cc(C4CCC(C)CC4)ccc32)c1F.
What is the InChIKey of 3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one?
The InChIKey is MDTGUUUTPHHAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FO2/c1-3-4-5-6-7-8-9-10-11-23-16-19-26-25-18-17-24(22-14-12-21(2)13-15-22)20-27(25)30(32)33-29(26)28(23)31/h16-22H,3-15H2,1-2H3.
What are the key properties of 3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one?
3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one has a molecular weight of 450.64 g/mol, XLogP of 9.06, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one is sourced from PubChem (CID 141494490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).