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

C24H21ClO4 — CID 19373432

IUPAC[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] acetate
SMILESCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H21ClO4/c1-14(26)29-24-21(22(27)19-4-2-3-5-20(19)23(24)28)17-8-6-15(7-9-17)16-10-12-18(25)13-11-16/h2-5,10-13,15,17H,6-9H2,1H3
InChIKeySQMKZWUACDCBHB-UHFFFAOYSA-N
MW408.88 g/mol
LogP5.51
Rot. Bonds3

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

[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] acetate (PubChem CID 19373432) has the molecular formula C24H21ClO4 and a molecular weight of 408.88 g/mol. Its IUPAC name is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] acetate.

Molecular Properties

Compound Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] acetate
PubChem CID19373432
Molecular FormulaC24H21ClO4
Molecular Weight408.88 g/mol
Exact Mass408.11
IUPAC Name[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] acetate
SMILESCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H21ClO4/c1-14(26)29-24-21(22(27)19-4-2-3-5-20(19)23(24)28)17-8-6-15(7-9-17)16-10-12-18(25)13-11-16/h2-5,10-13,15,17H,6-9H2,1H3
InChIKeySQMKZWUACDCBHB-UHFFFAOYSA-N
XLogP5.51
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.88
LogP ≤ 55.51
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] acetate?
The IUPAC name of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] acetate (CID 19373432) is [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] acetate.
What is the SMILES notation for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] acetate?
The canonical SMILES for [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] acetate is CC(=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] acetate?
The InChIKey is SQMKZWUACDCBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClO4/c1-14(26)29-24-21(22(27)19-4-2-3-5-20(19)23(24)28)17-8-6-15(7-9-17)16-10-12-18(25)13-11-16/h2-5,10-13,15,17H,6-9H2,1H3.
What are the key properties of [3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] acetate?
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] acetate has a molecular weight of 408.88 g/mol, XLogP of 5.51, 3 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] acetate is sourced from PubChem (CID 19373432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).