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

C28H29ClO4 — CID 44514302

IUPAC[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate
SMILESCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H29ClO4/c1-2-3-4-9-24(30)33-28-25(26(31)22-7-5-6-8-23(22)27(28)32)20-12-10-18(11-13-20)19-14-16-21(29)17-15-19/h5-8,14-18,20H,2-4,9-13H2,1H3
InChIKeyBYNISZYDOOGJAU-UHFFFAOYSA-N
MW464.99 g/mol
LogP7.07
Rot. Bonds7

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

[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate (PubChem CID 44514302) has the molecular formula C28H29ClO4 and a molecular weight of 464.99 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate
PubChem CID44514302
Molecular FormulaC28H29ClO4
Molecular Weight464.99 g/mol
Exact Mass464.18
IUPAC Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate
SMILESCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H29ClO4/c1-2-3-4-9-24(30)33-28-25(26(31)22-7-5-6-8-23(22)27(28)32)20-12-10-18(11-13-20)19-14-16-21(29)17-15-19/h5-8,14-18,20H,2-4,9-13H2,1H3
InChIKeyBYNISZYDOOGJAU-UHFFFAOYSA-N
XLogP7.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 57.07
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'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate?
The IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate (CID 44514302) is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate.
What is the SMILES notation for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate?
The canonical SMILES for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate is CCCCCC(=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] hexanoate?
The InChIKey is BYNISZYDOOGJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClO4/c1-2-3-4-9-24(30)33-28-25(26(31)22-7-5-6-8-23(22)27(28)32)20-12-10-18(11-13-20)19-14-16-21(29)17-15-19/h5-8,14-18,20H,2-4,9-13H2,1H3.
What are the key properties of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate?
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate has a molecular weight of 464.99 g/mol, XLogP of 7.07, 7 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] hexanoate is sourced from PubChem (CID 44514302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).