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

C26H31FO2 — CID 141494515

IUPAC4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one
SMILESCCCCCCC1CCC(c2ccc3c(c2)c(=O)oc2c(F)c(C)ccc23)CC1
InChIInChI=1S/C26H31FO2/c1-3-4-5-6-7-18-9-11-19(12-10-18)20-13-15-21-22-14-8-17(2)24(27)25(22)29-26(28)23(21)16-20/h8,13-16,18-19H,3-7,9-12H2,1-2H3
InChIKeySGMAGNJRQJZSIG-UHFFFAOYSA-N
MW394.53 g/mol
LogP7.64
Rot. Bonds6

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

4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one (PubChem CID 141494515) has the molecular formula C26H31FO2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one.

Molecular Properties

Compound Name4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one
PubChem CID141494515
Molecular FormulaC26H31FO2
Molecular Weight394.53 g/mol
Exact Mass394.23
IUPAC Name4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one
SMILESCCCCCCC1CCC(c2ccc3c(c2)c(=O)oc2c(F)c(C)ccc23)CC1
InChIInChI=1S/C26H31FO2/c1-3-4-5-6-7-18-9-11-19(12-10-18)20-13-15-21-22-14-8-17(2)24(27)25(22)29-26(28)23(21)16-20/h8,13-16,18-19H,3-7,9-12H2,1-2H3
InChIKeySGMAGNJRQJZSIG-UHFFFAOYSA-N
XLogP7.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 57.64
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-ethyl-4-fluoro-8-(4-octylcyclohexyl)benzo[c]chromene-6-thione
CID 141494386
3-decyl-4-fluoro-8-(4-methylcyclohexyl)benzo[c]chromen-6-one
CID 141494490
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-butyl-4-fluoro-8-(4-propylcyclohexyl)benzo[c]chromene-6-thione
CID 141494237
4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene
CID 141494273
1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-ol
CID 139850039
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one?
The IUPAC name of 4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one (CID 141494515) is 4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one.
What is the SMILES notation for 4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one?
The canonical SMILES for 4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one is CCCCCCC1CCC(c2ccc3c(c2)c(=O)oc2c(F)c(C)ccc23)CC1.
What is the InChIKey of 4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one?
The InChIKey is SGMAGNJRQJZSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FO2/c1-3-4-5-6-7-18-9-11-19(12-10-18)20-13-15-21-22-14-8-17(2)24(27)25(22)29-26(28)23(21)16-20/h8,13-16,18-19H,3-7,9-12H2,1-2H3.
What are the key properties of 4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one?
4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one has a molecular weight of 394.53 g/mol, XLogP of 7.64, 6 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-methylbenzo[c]chromen-6-one is sourced from PubChem (CID 141494515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).