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

C31H37ClO3 — CID 44514300

IUPAC2-[4-(4-chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione
SMILESCCCCCCCCCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H37ClO3/c1-2-3-4-5-6-7-10-21-35-31-28(29(33)26-11-8-9-12-27(26)30(31)34)24-15-13-22(14-16-24)23-17-19-25(32)20-18-23/h8-9,11-12,17-20,22,24H,2-7,10,13-16,21H2,1H3
InChIKeyMMGFWPYZGYXHAV-UHFFFAOYSA-N
MW493.09 g/mol
LogP8.71
Rot. Bonds11

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

2-[4-(4-chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione (PubChem CID 44514300) has the molecular formula C31H37ClO3 and a molecular weight of 493.09 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione
PubChem CID44514300
Molecular FormulaC31H37ClO3
Molecular Weight493.09 g/mol
Exact Mass492.24
IUPAC Name2-[4-(4-chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione
SMILESCCCCCCCCCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C31H37ClO3/c1-2-3-4-5-6-7-10-21-35-31-28(29(33)26-11-8-9-12-27(26)30(31)34)24-15-13-22(14-16-24)23-17-19-25(32)20-18-23/h8-9,11-12,17-20,22,24H,2-7,10,13-16,21H2,1H3
InChIKeyMMGFWPYZGYXHAV-UHFFFAOYSA-N
XLogP8.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.09
LogP ≤ 58.71
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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Related Compounds

Atovaquone, acetate
CID 19373432
2-[4-(4-Chlorophenyl)cyclohexyl]-3-ethoxynaphthalene-1,4-dione
CID 44514582
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] nonanoate
CID 44513675
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] hexanoate
CID 44514302
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] decanoate
CID 44514578
2-[4-(4-Chlorophenyl)cyclohexyl]-3-decoxynaphthalene-1,4-dione
CID 44514877
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] benzoate
CID 44513673
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octanoate
CID 44513674
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] octadecanoate
CID 44513993
[3-[4-(4-Chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 2-(4-fluorophenyl)acetate
CID 44513994
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] (E)-3-phenylprop-2-enoate
CID 44513995
2-[4-(4-Chlorophenyl)cyclohexyl]-3-phenylmethoxynaphthalene-1,4-dione
CID 44514299

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione?
The IUPAC name of 2-[4-(4-chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione (CID 44514300) is 2-[4-(4-chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(4-chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione?
The canonical SMILES for 2-[4-(4-chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione is CCCCCCCCCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[4-(4-chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione?
The InChIKey is MMGFWPYZGYXHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClO3/c1-2-3-4-5-6-7-10-21-35-31-28(29(33)26-11-8-9-12-27(26)30(31)34)24-15-13-22(14-16-24)23-17-19-25(32)20-18-23/h8-9,11-12,17-20,22,24H,2-7,10,13-16,21H2,1H3.
What are the key properties of 2-[4-(4-chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione?
2-[4-(4-chlorophenyl)cyclohexyl]-3-nonoxynaphthalene-1,4-dione has a molecular weight of 493.09 g/mol, XLogP of 8.71, 11 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-nonoxynaphthalene-1,4-dione is sourced from PubChem (CID 44514300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).