ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate

C41H57ClO5 — CID 167151239

IUPACethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate
SMILESC=C(/C=C\C(Cl)=C/C)C1CCC(C2=C(OCCCCCCCCCCCCCCCC(=O)OCC)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C41H57ClO5/c1-4-34(42)29-24-31(3)32-25-27-33(28-26-32)38-39(44)35-21-18-19-22-36(35)40(45)41(38)47-30-20-16-14-12-10-8-6-7-9-11-13-15-17-23-37(43)46-5-2/h4,18-19,21-22,24,29,32-33H,3,5-17,20,23,25-28,30H2,1-2H3/b29-24-,34-4+
InChIKeyLJHVWFFVLYOLLZ-DHZJSUGXSA-N
MW665.35 g/mol
LogP11.42
Rot. Bonds22

About ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate

ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate (PubChem CID 167151239) has the molecular formula C41H57ClO5 and a molecular weight of 665.35 g/mol. Its IUPAC name is ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate.

Molecular Properties

Compound Nameethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate
PubChem CID167151239
Molecular FormulaC41H57ClO5
Molecular Weight665.35 g/mol
Exact Mass664.39
IUPAC Nameethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate
SMILESC=C(/C=C\C(Cl)=C/C)C1CCC(C2=C(OCCCCCCCCCCCCCCCC(=O)OCC)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C41H57ClO5/c1-4-34(42)29-24-31(3)32-25-27-33(28-26-32)38-39(44)35-21-18-19-22-36(35)40(45)41(38)47-30-20-16-14-12-10-8-6-7-9-11-13-15-17-23-37(43)46-5-2/h4,18-19,21-22,24,29,32-33H,3,5-17,20,23,25-28,30H2,1-2H3/b29-24-,34-4+
InChIKeyLJHVWFFVLYOLLZ-DHZJSUGXSA-N
XLogP11.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.35
LogP ≤ 511.42
H-Bond Donors ≤ 50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate with MolForge

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Related Compounds

10-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxydecanoic acid
CID 164563526
ethyl 6-(2-prop-1-enylphenoxy)hexanoate
CID 77024450
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
[2-[4-(4-chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] hexanoate
CID 44513996
2-chloro-6-(6-ethoxy-6-oxohexoxy)benzoic acid
CID 114320250
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
ethyl 4-oxo-4-(4-phenylcyclohexyl)butanoate
CID 174381996
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 6-aminooxyhexanoate
CID 10559164
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961
diethyl icosanedioate
CID 5058538
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272

Frequently Asked Questions

What is the IUPAC name of ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate?
The IUPAC name of ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate (CID 167151239) is ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate.
What is the SMILES notation for ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate?
The canonical SMILES for ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate is C=C(/C=C\C(Cl)=C/C)C1CCC(C2=C(OCCCCCCCCCCCCCCCC(=O)OCC)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate?
The InChIKey is LJHVWFFVLYOLLZ-DHZJSUGXSA-N. The full InChI is InChI=1S/C41H57ClO5/c1-4-34(42)29-24-31(3)32-25-27-33(28-26-32)38-39(44)35-21-18-19-22-36(35)40(45)41(38)47-30-20-16-14-12-10-8-6-7-9-11-13-15-17-23-37(43)46-5-2/h4,18-19,21-22,24,29,32-33H,3,5-17,20,23,25-28,30H2,1-2H3/b29-24-,34-4+.
What are the key properties of ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate?
ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate has a molecular weight of 665.35 g/mol, XLogP of 11.42, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 16-[3-[4-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclohexyl]-1,4-dioxonaphthalen-2-yl]oxyhexadecanoate is sourced from PubChem (CID 167151239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).