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

C32H37ClO4 — CID 44513997

IUPAC[2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)C(=O)c2ccccc21
InChIInChI=1S/C32H37ClO4/c1-2-3-4-5-6-7-8-13-28(34)37-32-27-12-10-9-11-26(27)30(35)31(36)29(32)24-16-14-22(15-17-24)23-18-20-25(33)21-19-23/h9-12,18-22,24H,2-8,13-17H2,1H3
InChIKeyNVAYXFIVTSYDQX-UHFFFAOYSA-N
MW521.10 g/mol
LogP8.47
Rot. Bonds11

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

[2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate (PubChem CID 44513997) has the molecular formula C32H37ClO4 and a molecular weight of 521.10 g/mol. Its IUPAC name is [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate.

Molecular Properties

Compound Name[2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate
PubChem CID44513997
Molecular FormulaC32H37ClO4
Molecular Weight521.10 g/mol
Exact Mass520.24
IUPAC Name[2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate
SMILESCCCCCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)C(=O)c2ccccc21
InChIInChI=1S/C32H37ClO4/c1-2-3-4-5-6-7-8-13-28(34)37-32-27-12-10-9-11-26(27)30(35)31(36)29(32)24-16-14-22(15-17-24)23-18-20-25(33)21-19-23/h9-12,18-22,24H,2-8,13-17H2,1H3
InChIKeyNVAYXFIVTSYDQX-UHFFFAOYSA-N
XLogP8.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.10
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate with MolForge

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Related Compounds

3-(4-(4-Chlorophenyl)cyclohexyl)-4-hydroxynaphthalene-1,2-dione
CID 74989
3-(4-Chlorobenzal)phthalide, (Z)-
CID 6538043
Atovaquone, acetate
CID 19373432
9-Chloro-2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
CID 10423613
[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
[(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate
CID 73347717
ethyl 3-[(5R)-5-(4-chlorophenyl)-3-oxocyclohexen-1-yl]benzoate
CID 44143787
[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

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate?
The IUPAC name of [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate (CID 44513997) is [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate.
What is the SMILES notation for [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate?
The canonical SMILES for [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate is CCCCCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)C(=O)c2ccccc21.
What is the InChIKey of [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate?
The InChIKey is NVAYXFIVTSYDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClO4/c1-2-3-4-5-6-7-8-13-28(34)37-32-27-12-10-9-11-26(27)30(35)31(36)29(32)24-16-14-22(15-17-24)23-18-20-25(33)21-19-23/h9-12,18-22,24H,2-8,13-17H2,1H3.
What are the key properties of [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate?
[2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate has a molecular weight of 521.10 g/mol, XLogP of 8.47, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate is sourced from PubChem (CID 44513997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).