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

C30H33ClO4 — CID 44513674

IUPAC[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octanoate
SMILESCCCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H33ClO4/c1-2-3-4-5-6-11-26(32)35-30-27(28(33)24-9-7-8-10-25(24)29(30)34)22-14-12-20(13-15-22)21-16-18-23(31)19-17-21/h7-10,16-20,22H,2-6,11-15H2,1H3
InChIKeyNXPYJBSIPHNVPP-UHFFFAOYSA-N
MW493.04 g/mol
LogP7.85
Rot. Bonds9

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

[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octanoate (PubChem CID 44513674) has the molecular formula C30H33ClO4 and a molecular weight of 493.04 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octanoate.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octanoate
PubChem CID44513674
Molecular FormulaC30H33ClO4
Molecular Weight493.04 g/mol
Exact Mass492.21
IUPAC Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octanoate
SMILESCCCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H33ClO4/c1-2-3-4-5-6-11-26(32)35-30-27(28(33)24-9-7-8-10-25(24)29(30)34)22-14-12-20(13-15-22)21-16-18-23(31)19-17-21/h7-10,16-20,22H,2-6,11-15H2,1H3
InChIKeyNXPYJBSIPHNVPP-UHFFFAOYSA-N
XLogP7.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.04
LogP ≤ 57.85
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] octanoate 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] octadecanoate
CID 44513993
[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] octanoate?
The IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octanoate (CID 44513674) is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octanoate.
What is the SMILES notation for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octanoate?
The canonical SMILES for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octanoate is CCCCCCCC(=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] octanoate?
The InChIKey is NXPYJBSIPHNVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClO4/c1-2-3-4-5-6-11-26(32)35-30-27(28(33)24-9-7-8-10-25(24)29(30)34)22-14-12-20(13-15-22)21-16-18-23(31)19-17-21/h7-10,16-20,22H,2-6,11-15H2,1H3.
What are the key properties of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octanoate?
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octanoate has a molecular weight of 493.04 g/mol, XLogP of 7.85, 9 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] octanoate is sourced from PubChem (CID 44513674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).