10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid

C32H37ClO5 — CID 164563526

IUPAC10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid
SMILESO=C(O)CCCCCCCCCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H37ClO5/c33-25-19-17-23(18-20-25)22-13-15-24(16-14-22)29-30(36)26-10-7-8-11-27(26)31(37)32(29)38-21-9-5-3-1-2-4-6-12-28(34)35/h7-8,10-11,17-20,22,24H,1-6,9,12-16,21H2,(H,34,35)
InChIKeyKXTFOTAIEKGCJQ-UHFFFAOYSA-N
MW537.10 g/mol
LogP8.17
Rot. Bonds13

About 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid

10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid (PubChem CID 164563526) has the molecular formula C32H37ClO5 and a molecular weight of 537.10 g/mol. Its IUPAC name is 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid.

Molecular Properties

Compound Name10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid
PubChem CID164563526
Molecular FormulaC32H37ClO5
Molecular Weight537.10 g/mol
Exact Mass536.23
IUPAC Name10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid
SMILESO=C(O)CCCCCCCCCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H37ClO5/c33-25-19-17-23(18-20-25)22-13-15-24(16-14-22)29-30(36)26-10-7-8-11-27(26)31(37)32(29)38-21-9-5-3-1-2-4-6-12-28(34)35/h7-8,10-11,17-20,22,24H,1-6,9,12-16,21H2,(H,34,35)
InChIKeyKXTFOTAIEKGCJQ-UHFFFAOYSA-N
XLogP8.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.10
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid
CID 164563518
[2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate
CID 44513996
[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] 4-fluorobenzoate
CID 44514579
ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate
CID 167151239
2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one
CID 89094119
12-[(9,10-dioxoanthracen-2-yl)methoxy]dodecanoic acid
CID 102122299
9-phenoxynonanoic acid
CID 15887638
2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one
CID 90700809
4-(4-chlorophenyl)cyclohexane-1-carboxylic acid
CID 2735792
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
1-[4-(4-chlorophenyl)cyclohexyl]pentan-1-one
CID 3104712
4-[(4-phenylcyclohexyl)methylamino]butanoic acid
CID 122035940

Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid?
The IUPAC name of 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid (CID 164563526) is 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid.
What is the SMILES notation for 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid?
The canonical SMILES for 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid is O=C(O)CCCCCCCCCOC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid?
The InChIKey is KXTFOTAIEKGCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClO5/c33-25-19-17-23(18-20-25)22-13-15-24(16-14-22)29-30(36)26-10-7-8-11-27(26)31(37)32(29)38-21-9-5-3-1-2-4-6-12-28(34)35/h7-8,10-11,17-20,22,24H,1-6,9,12-16,21H2,(H,34,35).
What are the key properties of 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid?
10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid has a molecular weight of 537.10 g/mol, XLogP of 8.17, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid is sourced from PubChem (CID 164563526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).