[4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate

C39H44N2O7 — CID 101110065

IUPAC[4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate
SMILESC=CC(=O)OCCCCCC(=O)c1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C(=O)O[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)cc2)cc1
InChIInChI=1S/C39H44N2O7/c1-5-37(43)46-24-8-6-7-9-35(42)28-11-13-29(14-12-28)38(44)47-33-21-19-32(20-22-33)41-40-31-17-15-30(16-18-31)39(45)48-36-25-27(4)10-23-34(36)26(2)3/h5,11-22,26-27,34,36H,1,6-10,23-25H2,2-4H3/b41-40+/t27-,34+,36-/m1/s1
InChIKeyPQRFMYCXUMLJLF-IRHRPRKGSA-N
MW652.79 g/mol
LogP9.41
Rot. Bonds15

About [4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate

[4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate (PubChem CID 101110065) has the molecular formula C39H44N2O7 and a molecular weight of 652.79 g/mol. Its IUPAC name is [4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate.

Molecular Properties

Compound Name[4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate
PubChem CID101110065
Molecular FormulaC39H44N2O7
Molecular Weight652.79 g/mol
Exact Mass652.31
IUPAC Name[4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate
SMILESC=CC(=O)OCCCCCC(=O)c1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C(=O)O[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)cc2)cc1
InChIInChI=1S/C39H44N2O7/c1-5-37(43)46-24-8-6-7-9-35(42)28-11-13-29(14-12-28)38(44)47-33-21-19-32(20-22-33)41-40-31-17-15-30(16-18-31)39(45)48-36-25-27(4)10-23-34(36)26(2)3/h5,11-22,26-27,34,36H,1,6-10,23-25H2,2-4H3/b41-40+/t27-,34+,36-/m1/s1
InChIKeyPQRFMYCXUMLJLF-IRHRPRKGSA-N
XLogP9.41
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.79
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate with MolForge

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Related Compounds

[4-[(E)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxy-3-oxoprop-1-enyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 100941742
(5-methyl-2-propan-2-ylcyclohexyl) 4-[[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]diazenyl]benzoate
CID 101257528
[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-(2-methylprop-2-enoxy)benzoate
CID 58453526
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 102573197
(5-methyl-2-propan-2-ylcyclohexyl) 4-(2-methylprop-2-enoyloxy)benzoate
CID 146222715
4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate;4-O-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 158623738
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
methyl 4-[[4-(8-prop-2-enoyloxyoctoxy)phenyl]diazenyl]benzoate
CID 20615391
4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenoxy]carbonylphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 58261121
4-O-[4-[4-[(3-ethyloxetan-3-yl)methoxy]benzoyl]oxyphenyl] 1-O-(5-methyl-2-propan-2-ylcyclohexyl) benzene-1,4-dicarboxylate
CID 58261230
[4-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylphenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate
CID 58261171
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate?
The IUPAC name of [4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate (CID 101110065) is [4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate.
What is the SMILES notation for [4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate?
The canonical SMILES for [4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate is C=CC(=O)OCCCCCC(=O)c1ccc(C(=O)Oc2ccc(/N=N/c3ccc(C(=O)O[C@@H]4C[C@H](C)CC[C@H]4C(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate?
The InChIKey is PQRFMYCXUMLJLF-IRHRPRKGSA-N. The full InChI is InChI=1S/C39H44N2O7/c1-5-37(43)46-24-8-6-7-9-35(42)28-11-13-29(14-12-28)38(44)47-33-21-19-32(20-22-33)41-40-31-17-15-30(16-18-31)39(45)48-36-25-27(4)10-23-34(36)26(2)3/h5,11-22,26-27,34,36H,1,6-10,23-25H2,2-4H3/b41-40+/t27-,34+,36-/m1/s1.
What are the key properties of [4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate?
[4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate has a molecular weight of 652.79 g/mol, XLogP of 9.41, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]diazenyl]phenyl] 4-(6-prop-2-enoyloxyhexanoyl)benzoate is sourced from PubChem (CID 101110065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).