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

C32H37ClO4 — CID 44514578

IUPAC[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H37ClO4/c1-2-3-4-5-6-7-8-13-28(34)37-32-29(30(35)26-11-9-10-12-27(26)31(32)36)24-16-14-22(15-17-24)23-18-20-25(33)21-19-23/h9-12,18-22,24H,2-8,13-17H2,1H3
InChIKeyNBMYIPQHOOXFHA-UHFFFAOYSA-N
MW521.10 g/mol
LogP8.63
Rot. Bonds11

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

[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate (PubChem CID 44514578) has the molecular formula C32H37ClO4 and a molecular weight of 521.10 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate
PubChem CID44514578
Molecular FormulaC32H37ClO4
Molecular Weight521.10 g/mol
Exact Mass520.24
IUPAC Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H37ClO4/c1-2-3-4-5-6-7-8-13-28(34)37-32-29(30(35)26-11-9-10-12-27(26)31(32)36)24-16-14-22(15-17-24)23-18-20-25(33)21-19-23/h9-12,18-22,24H,2-8,13-17H2,1H3
InChIKeyNBMYIPQHOOXFHA-UHFFFAOYSA-N
XLogP8.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.10
LogP ≤ 58.63
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] decanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate?
The IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate (CID 44514578) is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate.
What is the SMILES notation for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate?
The canonical SMILES for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate is CCCCCCCCCC(=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] decanoate?
The InChIKey is NBMYIPQHOOXFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClO4/c1-2-3-4-5-6-7-8-13-28(34)37-32-29(30(35)26-11-9-10-12-27(26)31(32)36)24-16-14-22(15-17-24)23-18-20-25(33)21-19-23/h9-12,18-22,24H,2-8,13-17H2,1H3.
What are the key properties of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate?
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate has a molecular weight of 521.10 g/mol, XLogP of 8.63, 11 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] decanoate is sourced from PubChem (CID 44514578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).