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

C40H53ClO4 — CID 44513993

IUPAC[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C40H53ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-36(42)45-40-37(38(43)34-19-17-18-20-35(34)39(40)44)32-24-22-30(23-25-32)31-26-28-33(41)29-27-31/h17-20,26-30,32H,2-16,21-25H2,1H3
InChIKeySRXIDMJVXGSMFH-UHFFFAOYSA-N
MW633.31 g/mol
LogP11.75
Rot. Bonds19

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

[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate (PubChem CID 44513993) has the molecular formula C40H53ClO4 and a molecular weight of 633.31 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate
PubChem CID44513993
Molecular FormulaC40H53ClO4
Molecular Weight633.31 g/mol
Exact Mass632.36
IUPAC Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C40H53ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-36(42)45-40-37(38(43)34-19-17-18-20-35(34)39(40)44)32-24-22-30(23-25-32)31-26-28-33(41)29-27-31/h17-20,26-30,32H,2-16,21-25H2,1H3
InChIKeySRXIDMJVXGSMFH-UHFFFAOYSA-N
XLogP11.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.31
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate 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] 2-(4-fluorophenyl)acetate
CID 44513994
[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] octadecanoate?
The IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate (CID 44513993) is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate.
What is the SMILES notation for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate?
The canonical SMILES for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)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] octadecanoate?
The InChIKey is SRXIDMJVXGSMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53ClO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-36(42)45-40-37(38(43)34-19-17-18-20-35(34)39(40)44)32-24-22-30(23-25-32)31-26-28-33(41)29-27-31/h17-20,26-30,32H,2-16,21-25H2,1H3.
What are the key properties of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate?
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate has a molecular weight of 633.31 g/mol, XLogP of 11.75, 19 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] octadecanoate is sourced from PubChem (CID 44513993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).