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

C31H35ClO4 — CID 44513675

IUPAC[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] nonanoate
SMILESCCCCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H35ClO4/c1-2-3-4-5-6-7-12-27(33)36-31-28(29(34)25-10-8-9-11-26(25)30(31)35)23-15-13-21(14-16-23)22-17-19-24(32)20-18-22/h8-11,17-21,23H,2-7,12-16H2,1H3
InChIKeyQXAJIEBEACDCPP-UHFFFAOYSA-N
MW507.07 g/mol
LogP8.24
Rot. Bonds10

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

[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] nonanoate (PubChem CID 44513675) has the molecular formula C31H35ClO4 and a molecular weight of 507.07 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] nonanoate.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] nonanoate
PubChem CID44513675
Molecular FormulaC31H35ClO4
Molecular Weight507.07 g/mol
Exact Mass506.22
IUPAC Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] nonanoate
SMILESCCCCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H35ClO4/c1-2-3-4-5-6-7-12-27(33)36-31-28(29(34)25-10-8-9-11-26(25)30(31)35)23-15-13-21(14-16-23)22-17-19-24(32)20-18-22/h8-11,17-21,23H,2-7,12-16H2,1H3
InChIKeyQXAJIEBEACDCPP-UHFFFAOYSA-N
XLogP8.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 58.24
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] nonanoate?
The IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] nonanoate (CID 44513675) is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] nonanoate.
What is the SMILES notation for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] nonanoate?
The canonical SMILES for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] nonanoate is CCCCCCCCC(=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] nonanoate?
The InChIKey is QXAJIEBEACDCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClO4/c1-2-3-4-5-6-7-12-27(33)36-31-28(29(34)25-10-8-9-11-26(25)30(31)35)23-15-13-21(14-16-23)22-17-19-24(32)20-18-22/h8-11,17-21,23H,2-7,12-16H2,1H3.
What are the key properties of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] nonanoate?
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] nonanoate has a molecular weight of 507.07 g/mol, XLogP of 8.24, 10 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] nonanoate is sourced from PubChem (CID 44513675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).