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

C32H35ClO6 — CID 164563518

IUPAC10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid
SMILESO=C(O)CCCCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H35ClO6/c33-24-19-17-22(18-20-24)21-13-15-23(16-14-21)29-30(37)25-9-7-8-10-26(25)31(38)32(29)39-28(36)12-6-4-2-1-3-5-11-27(34)35/h7-10,17-21,23H,1-6,11-16H2,(H,34,35)
InChIKeyVMROTVDTMBWHFL-UHFFFAOYSA-N
MW551.08 g/mol
LogP7.70
Rot. Bonds12

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

10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid (PubChem CID 164563518) has the molecular formula C32H35ClO6 and a molecular weight of 551.08 g/mol. Its IUPAC name is 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid.

Molecular Properties

Compound Name10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid
PubChem CID164563518
Molecular FormulaC32H35ClO6
Molecular Weight551.08 g/mol
Exact Mass550.21
IUPAC Name10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid
SMILESO=C(O)CCCCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C32H35ClO6/c33-24-19-17-22(18-20-24)21-13-15-23(16-14-21)29-30(37)25-9-7-8-10-26(25)31(38)32(29)39-28(36)12-6-4-2-1-3-5-11-27(34)35/h7-10,17-21,23H,1-6,11-16H2,(H,34,35)
InChIKeyVMROTVDTMBWHFL-UHFFFAOYSA-N
XLogP7.70
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.08
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]oxydecanoic acid
CID 164563526
[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
2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4-methylidenenaphthalen-1-one
CID 89094119
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
5-(2-chlorophenoxy)-5-oxopentanoic acid
CID 57264991
2-chloro-3-[4-(4-chlorophenyl)cyclohexyl]-4H-naphthalen-1-one
CID 90700809
ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate
CID 167151239
4-(4-chlorophenyl)cyclohexane-1-carboxylic acid
CID 2735792

Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid?
The IUPAC name of 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid (CID 164563518) is 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid.
What is the SMILES notation for 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid?
The canonical SMILES for 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid is O=C(O)CCCCCCCCC(=O)OC1=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]oxy-10-oxodecanoic acid?
The InChIKey is VMROTVDTMBWHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClO6/c33-24-19-17-22(18-20-24)21-13-15-23(16-14-21)29-30(37)25-9-7-8-10-26(25)31(38)32(29)39-28(36)12-6-4-2-1-3-5-11-27(34)35/h7-10,17-21,23H,1-6,11-16H2,(H,34,35).
What are the key properties of 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid?
10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid has a molecular weight of 551.08 g/mol, XLogP of 7.70, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid is sourced from PubChem (CID 164563518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).