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

C32H39ClO3 — CID 44514877

IUPAC2-[4-(4-chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione
SMILESCCCCCCCCCCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H39ClO3/c1-2-3-4-5-6-7-8-11-22-36-32-29(30(34)27-12-9-10-13-28(27)31(32)35)25-16-14-23(15-17-25)24-18-20-26(33)21-19-24/h9-10,12-13,18-21,23,25H,2-8,11,14-17,22H2,1H3
InChIKeyAMKAAOZRQHQJJW-UHFFFAOYSA-N
MW507.11 g/mol
LogP9.10
Rot. Bonds12

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

2-[4-(4-chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione (PubChem CID 44514877) has the molecular formula C32H39ClO3 and a molecular weight of 507.11 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione
PubChem CID44514877
Molecular FormulaC32H39ClO3
Molecular Weight507.11 g/mol
Exact Mass506.26
IUPAC Name2-[4-(4-chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione
SMILESCCCCCCCCCCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H39ClO3/c1-2-3-4-5-6-7-8-11-22-36-32-29(30(34)27-12-9-10-13-28(27)31(32)35)25-16-14-23(15-17-25)24-18-20-26(33)21-19-24/h9-10,12-13,18-21,23,25H,2-8,11,14-17,22H2,1H3
InChIKeyAMKAAOZRQHQJJW-UHFFFAOYSA-N
XLogP9.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.11
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[4-(4-chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione?
The IUPAC name of 2-[4-(4-chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione (CID 44514877) is 2-[4-(4-chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(4-chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione?
The canonical SMILES for 2-[4-(4-chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione is CCCCCCCCCCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(4-chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione?
The InChIKey is AMKAAOZRQHQJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClO3/c1-2-3-4-5-6-7-8-11-22-36-32-29(30(34)27-12-9-10-13-28(27)31(32)35)25-16-14-23(15-17-25)24-18-20-26(33)21-19-24/h9-10,12-13,18-21,23,25H,2-8,11,14-17,22H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione?
2-[4-(4-chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione has a molecular weight of 507.11 g/mol, XLogP of 9.10, 12 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-decoxynaphthalene-1,4-dione is sourced from PubChem (CID 44514877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).