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

C30H24ClFO4 — CID 44513994

IUPAC[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H24ClFO4/c31-22-13-11-20(12-14-22)19-7-9-21(10-8-19)27-28(34)24-3-1-2-4-25(24)29(35)30(27)36-26(33)17-18-5-15-23(32)16-6-18/h1-6,11-16,19,21H,7-10,17H2
InChIKeyHHMFZIOXHDPZOA-UHFFFAOYSA-N
MW502.97 g/mol
LogP6.87
Rot. Bonds5

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

[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate (PubChem CID 44513994) has the molecular formula C30H24ClFO4 and a molecular weight of 502.97 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate
PubChem CID44513994
Molecular FormulaC30H24ClFO4
Molecular Weight502.97 g/mol
Exact Mass502.13
IUPAC Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate
SMILESO=C(Cc1ccc(F)cc1)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H24ClFO4/c31-22-13-11-20(12-14-22)19-7-9-21(10-8-19)27-28(34)24-3-1-2-4-25(24)29(35)30(27)36-26(33)17-18-5-15-23(32)16-6-18/h1-6,11-16,19,21H,7-10,17H2
InChIKeyHHMFZIOXHDPZOA-UHFFFAOYSA-N
XLogP6.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate with MolForge

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Related Compounds

Atovaquone, acetate
CID 19373432
2-[4-(4-Chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione
CID 44514582
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] nonanoate
CID 44513675
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate
CID 44514302
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate
CID 44514578
2-[4-(4-Chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione
CID 44514877
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate
CID 44513673
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octanoate
CID 44513674
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate
CID 44513993
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate
CID 44513995
2-[4-(4-Chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione
CID 44514299
2-[4-(4-Chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione
CID 44514300

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate?
The IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate (CID 44513994) is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate.
What is the SMILES notation for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate?
The canonical SMILES for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate is O=C(Cc1ccc(F)cc1)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate?
The InChIKey is HHMFZIOXHDPZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClFO4/c31-22-13-11-20(12-14-22)19-7-9-21(10-8-19)27-28(34)24-3-1-2-4-25(24)29(35)30(27)36-26(33)17-18-5-15-23(32)16-6-18/h1-6,11-16,19,21H,7-10,17H2.
What are the key properties of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate?
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate has a molecular weight of 502.97 g/mol, XLogP of 6.87, 5 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] 2-(4-fluorophenyl)acetate is sourced from PubChem (CID 44513994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).