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

C28H29ClO4 — CID 44513996

IUPAC[2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate
SMILESCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)C(=O)c2ccccc21
InChIInChI=1S/C28H29ClO4/c1-2-3-4-9-24(30)33-28-23-8-6-5-7-22(23)26(31)27(32)25(28)20-12-10-18(11-13-20)19-14-16-21(29)17-15-19/h5-8,14-18,20H,2-4,9-13H2,1H3
InChIKeyOZEIUUYUYRGRDW-UHFFFAOYSA-N
MW464.99 g/mol
LogP6.91
Rot. Bonds7

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

[2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate (PubChem CID 44513996) has the molecular formula C28H29ClO4 and a molecular weight of 464.99 g/mol. Its IUPAC name is [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate.

Molecular Properties

Compound Name[2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate
PubChem CID44513996
Molecular FormulaC28H29ClO4
Molecular Weight464.99 g/mol
Exact Mass464.18
IUPAC Name[2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate
SMILESCCCCCC(=O)OC1=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)C(=O)c2ccccc21
InChIInChI=1S/C28H29ClO4/c1-2-3-4-9-24(30)33-28-23-8-6-5-7-22(23)26(31)27(32)25(28)20-12-10-18(11-13-20)19-14-16-21(29)17-15-19/h5-8,14-18,20H,2-4,9-13H2,1H3
InChIKeyOZEIUUYUYRGRDW-UHFFFAOYSA-N
XLogP6.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 56.91
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'}

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Related Compounds

10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxy-10-oxodecanoic acid
CID 164563518
10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid
CID 164563526
1-[4-(4-chlorophenyl)cyclohexyl]pentan-1-one
CID 3104712
[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
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(4-chlorophenyl) pentanoate
CID 532709
[4-(4-pentylcyclohexyl)phenyl] 2-chlorobenzoate
CID 3093777
1-(4-butylcyclohexyl)-4-chlorobenzene;1-chloro-4-(4-heptylcyclohexyl)benzene;1-chloro-4-(4-pentylcyclohexyl)benzene;1-chloro-4-(4-propylcyclohexyl)benzene
CID 160958151
[4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate
CID 20539135
1-[4-[4-(4-pentanoylcyclohexyl)phenyl]cyclohexyl]pentan-1-one
CID 101058020

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate?
The IUPAC name of [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate (CID 44513996) is [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate.
What is the SMILES notation for [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate?
The canonical SMILES for [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate is CCCCCC(=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] hexanoate?
The InChIKey is OZEIUUYUYRGRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClO4/c1-2-3-4-9-24(30)33-28-23-8-6-5-7-22(23)26(31)27(32)25(28)20-12-10-18(11-13-20)19-14-16-21(29)17-15-19/h5-8,14-18,20H,2-4,9-13H2,1H3.
What are the key properties of [2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate?
[2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate has a molecular weight of 464.99 g/mol, XLogP of 6.91, 7 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] hexanoate is sourced from PubChem (CID 44513996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).