2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione

C24H23ClO3 — CID 44514582

IUPAC2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione
SMILESCCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H23ClO3/c1-2-28-24-21(22(26)19-5-3-4-6-20(19)23(24)27)17-9-7-15(8-10-17)16-11-13-18(25)14-12-16/h3-6,11-15,17H,2,7-10H2,1H3
InChIKeyNMNWTAGFVBNABC-UHFFFAOYSA-N
MW394.90 g/mol
LogP5.98
Rot. Bonds4

About 2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione

2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione (PubChem CID 44514582) has the molecular formula C24H23ClO3 and a molecular weight of 394.90 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione
PubChem CID44514582
Molecular FormulaC24H23ClO3
Molecular Weight394.90 g/mol
Exact Mass394.13
IUPAC Name2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione
SMILESCCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H23ClO3/c1-2-28-24-21(22(26)19-5-3-4-6-20(19)23(24)27)17-9-7-15(8-10-17)16-11-13-18(25)14-12-16/h3-6,11-15,17H,2,7-10H2,1H3
InChIKeyNMNWTAGFVBNABC-UHFFFAOYSA-N
XLogP5.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.90
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione?
The IUPAC name of 2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione (CID 44514582) is 2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione is CCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione?
The InChIKey is NMNWTAGFVBNABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO3/c1-2-28-24-21(22(26)19-5-3-4-6-20(19)23(24)27)17-9-7-15(8-10-17)16-11-13-18(25)14-12-16/h3-6,11-15,17H,2,7-10H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione?
2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione has a molecular weight of 394.90 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione is sourced from PubChem (CID 44514582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).