[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate

C29H22ClFO4 — CID 44514579

IUPAC[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate
SMILESO=C(OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O)c1ccc(F)cc1
InChIInChI=1S/C29H22ClFO4/c30-21-13-9-18(10-14-21)17-5-7-19(8-6-17)25-26(32)23-3-1-2-4-24(23)27(33)28(25)35-29(34)20-11-15-22(31)16-12-20/h1-4,9-17,19H,5-8H2
InChIKeyHNJGFVRMNKDWGA-UHFFFAOYSA-N
MW488.94 g/mol
LogP6.94
Rot. Bonds4

About [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate

[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate (PubChem CID 44514579) has the molecular formula C29H22ClFO4 and a molecular weight of 488.94 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate
PubChem CID44514579
Molecular FormulaC29H22ClFO4
Molecular Weight488.94 g/mol
Exact Mass488.12
IUPAC Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate
SMILESO=C(OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O)c1ccc(F)cc1
InChIInChI=1S/C29H22ClFO4/c30-21-13-9-18(10-14-21)17-5-7-19(8-6-17)25-26(32)23-3-1-2-4-24(23)27(33)28(25)35-29(34)20-11-15-22(31)16-12-20/h1-4,9-17,19H,5-8H2
InChIKeyHNJGFVRMNKDWGA-UHFFFAOYSA-N
XLogP6.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.94
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid
CID 164563518
10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid
CID 164563526
[2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate
CID 44513996
2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one
CID 89094119
(2S,3S)-3-(4-chlorophenyl)-2-(4-fluorobenzoyl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 122370127
[(5S)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl] 4-chlorobenzoate
CID 6975456
[4-[(10R)-7,7-dimethyl-9,11-dioxo-5,6,8,10-tetrahydroindeno[1,2-b]quinolin-10-yl]phenyl] 4-chlorobenzoate
CID 51452474
2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one
CID 90700809
[4-[4-[(dimethylamino)methyl]phenyl]cyclohexyl] 4-chlorobenzoate
CID 15228351
1-fluoro-4-[4-(4-fluorophenyl)cyclohexyl]benzene
CID 122631633
(4-fluorophenyl) 4-[4-(oxiran-2-ylmethyl)cyclohexyl]benzoate
CID 59790621
(3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)
CID 18720762

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate?
The IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate (CID 44514579) is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate.
What is the SMILES notation for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate?
The canonical SMILES for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate is O=C(OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O)c1ccc(F)cc1.
What is the InChIKey of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate?
The InChIKey is HNJGFVRMNKDWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClFO4/c30-21-13-9-18(10-14-21)17-5-7-19(8-6-17)25-26(32)23-3-1-2-4-24(23)27(33)28(25)35-29(34)20-11-15-22(31)16-12-20/h1-4,9-17,19H,5-8H2.
What are the key properties of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate?
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate has a molecular weight of 488.94 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate is sourced from PubChem (CID 44514579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).