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

C29H23ClO4 — CID 44513673

IUPAC[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate
SMILESO=C(OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C29H23ClO4/c30-22-16-14-19(15-17-22)18-10-12-20(13-11-18)25-26(31)23-8-4-5-9-24(23)27(32)28(25)34-29(33)21-6-2-1-3-7-21/h1-9,14-18,20H,10-13H2
InChIKeyKFIKSXXANRHTHP-UHFFFAOYSA-N
MW470.95 g/mol
LogP6.80
Rot. Bonds4

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

[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate (PubChem CID 44513673) has the molecular formula C29H23ClO4 and a molecular weight of 470.95 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate
PubChem CID44513673
Molecular FormulaC29H23ClO4
Molecular Weight470.95 g/mol
Exact Mass470.13
IUPAC Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate
SMILESO=C(OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C29H23ClO4/c30-22-16-14-19(15-17-22)18-10-12-20(13-11-18)25-26(31)23-8-4-5-9-24(23)27(32)28(25)34-29(33)21-6-2-1-3-7-21/h1-9,14-18,20H,10-13H2
InChIKeyKFIKSXXANRHTHP-UHFFFAOYSA-N
XLogP6.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.95
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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] benzoate?
The IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate (CID 44513673) is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate.
What is the SMILES notation for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate?
The canonical SMILES for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate is O=C(OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate?
The InChIKey is KFIKSXXANRHTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClO4/c30-22-16-14-19(15-17-22)18-10-12-20(13-11-18)25-26(31)23-8-4-5-9-24(23)27(32)28(25)34-29(33)21-6-2-1-3-7-21/h1-9,14-18,20H,10-13H2.
What are the key properties of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate?
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate has a molecular weight of 470.95 g/mol, XLogP of 6.80, 4 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] benzoate is sourced from PubChem (CID 44513673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).