4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one

C33H45FO2 — CID 141494453

IUPAC4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one
SMILESCCCCCCCCc1ccc2c(oc(=O)c3cc(C4CCC(CCCCCC)CC4)ccc32)c1F
InChIInChI=1S/C33H45FO2/c1-3-5-7-9-10-12-14-26-19-22-29-28-21-20-27(23-30(28)33(35)36-32(29)31(26)34)25-17-15-24(16-18-25)13-11-8-6-4-2/h19-25H,3-18H2,1-2H3
InChIKeyRXCQGXZIXWJSGM-UHFFFAOYSA-N
MW492.72 g/mol
LogP10.23
Rot. Bonds13

About 4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one

4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one (PubChem CID 141494453) has the molecular formula C33H45FO2 and a molecular weight of 492.72 g/mol. Its IUPAC name is 4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one
PubChem CID141494453
Molecular FormulaC33H45FO2
Molecular Weight492.72 g/mol
Exact Mass492.34
IUPAC Name4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one
SMILESCCCCCCCCc1ccc2c(oc(=O)c3cc(C4CCC(CCCCCC)CC4)ccc32)c1F
InChIInChI=1S/C33H45FO2/c1-3-5-7-9-10-12-14-26-19-22-29-28-21-20-27(23-30(28)33(35)36-32(29)31(26)34)25-17-15-24(16-18-25)13-11-8-6-4-2/h19-25H,3-18H2,1-2H3
InChIKeyRXCQGXZIXWJSGM-UHFFFAOYSA-N
XLogP10.23
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.72
LogP ≤ 510.23
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
8-(4-butylcyclohexyl)-3-decyl-4-fluorobenzo[c]chromen-6-one
CID 141494219
3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one
CID 141494490
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-heptyl-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
CID 141494465
3-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione
CID 141494386
3-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
CID 141494237
3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromene-6-thione
CID 141494284
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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one?
The IUPAC name of 4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one (CID 141494453) is 4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one.
What is the SMILES notation for 4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one?
The canonical SMILES for 4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one is CCCCCCCCc1ccc2c(oc(=O)c3cc(C4CCC(CCCCCC)CC4)ccc32)c1F.
What is the InChIKey of 4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one?
The InChIKey is RXCQGXZIXWJSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FO2/c1-3-5-7-9-10-12-14-26-19-22-29-28-21-20-27(23-30(28)33(35)36-32(29)31(26)34)25-17-15-24(16-18-25)13-11-8-6-4-2/h19-25H,3-18H2,1-2H3.
What are the key properties of 4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one?
4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one has a molecular weight of 492.72 g/mol, XLogP of 10.23, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one is sourced from PubChem (CID 141494453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).