[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate

C72H74N4O12 — CID 91424074

IUPAC[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate
SMILESC=CCC(COc1ccc(C(C)=O)cc1)COc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC)c(C(C)(C)C)c3)cc2)cc1.COc1ccc(/N=N/c2ccc(OC(=O)c3ccc(OCCOc4ccc(C(C)=O)cc4)cc3)cc2)cc1C(C)(C)C
InChIInChI=1S/C38H40N2O6.C34H34N2O6/c1-7-8-27(24-44-32-16-9-28(10-17-32)26(2)41)25-45-33-18-11-29(12-19-33)37(42)46-34-20-13-30(14-21-34)39-40-31-15-22-36(43-6)35(23-31)38(3,4)5;1-23(37)24-6-13-28(14-7-24)40-20-21-41-29-15-8-25(9-16-29)33(38)42-30-17-10-26(11-18-30)35-36-27-12-19-32(39-5)31(22-27)34(2,3)4/h7,9-23,27H,1,8,24-25H2,2-6H3;6-19,22H,20-21H2,1-5H3/b40-39+;36-35+
InChIKeyUOOXUNDWDUTLLR-SQRJOVLWSA-N
MW1187.40 g/mol
LogP17.77
Rot. Bonds25

About [4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate

[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate (PubChem CID 91424074) has the molecular formula C72H74N4O12 and a molecular weight of 1187.40 g/mol. Its IUPAC name is [4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate.

Molecular Properties

Compound Name[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate
PubChem CID91424074
Molecular FormulaC72H74N4O12
Molecular Weight1187.40 g/mol
Exact Mass1186.53
IUPAC Name[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate
SMILESC=CCC(COc1ccc(C(C)=O)cc1)COc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC)c(C(C)(C)C)c3)cc2)cc1.COc1ccc(/N=N/c2ccc(OC(=O)c3ccc(OCCOc4ccc(C(C)=O)cc4)cc3)cc2)cc1C(C)(C)C
InChIInChI=1S/C38H40N2O6.C34H34N2O6/c1-7-8-27(24-44-32-16-9-28(10-17-32)26(2)41)25-45-33-18-11-29(12-19-33)37(42)46-34-20-13-30(14-21-34)39-40-31-15-22-36(43-6)35(23-31)38(3,4)5;1-23(37)24-6-13-28(14-7-24)40-20-21-41-29-15-8-25(9-16-29)33(38)42-30-17-10-26(11-18-30)35-36-27-12-19-32(39-5)31(22-27)34(2,3)4/h7,9-23,27H,1,8,24-25H2,2-6H3;6-19,22H,20-21H2,1-5H3/b40-39+;36-35+
InChIKeyUOOXUNDWDUTLLR-SQRJOVLWSA-N
XLogP17.77
TPSA191.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.40
LogP ≤ 517.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate with MolForge

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Related Compounds

[4-[(3-tert-butyl-4-prop-2-enoyloxyphenyl)diazenyl]phenyl] prop-2-enoate
CID 102097243
phenyl 4-[(4-pent-4-enoxyphenyl)diazenyl]benzoate
CID 132515552
[3-tert-butyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352408
[4-(4-methoxyphenoxy)carbonylphenyl] 4-prop-2-enoxybenzoate
CID 18368747
(4-prop-2-enoxyphenyl) 4-methoxybenzoate
CID 71332396
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-octoxybenzoate
CID 101192643
[4-[[4-(2-methylpropoxy)phenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 101192645
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate
CID 8764026
(4-prop-2-enoxyphenyl) 4-prop-2-enoxybenzoate
CID 70257888
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 19853406
(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate
CID 17074476

Frequently Asked Questions

What is the IUPAC name of [4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate?
The IUPAC name of [4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate (CID 91424074) is [4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate.
What is the SMILES notation for [4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate?
The canonical SMILES for [4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate is C=CCC(COc1ccc(C(C)=O)cc1)COc1ccc(C(=O)Oc2ccc(/N=N/c3ccc(OC)c(C(C)(C)C)c3)cc2)cc1.COc1ccc(/N=N/c2ccc(OC(=O)c3ccc(OCCOc4ccc(C(C)=O)cc4)cc3)cc2)cc1C(C)(C)C.
What is the InChIKey of [4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate?
The InChIKey is UOOXUNDWDUTLLR-SQRJOVLWSA-N. The full InChI is InChI=1S/C38H40N2O6.C34H34N2O6/c1-7-8-27(24-44-32-16-9-28(10-17-32)26(2)41)25-45-33-18-11-29(12-19-33)37(42)46-34-20-13-30(14-21-34)39-40-31-15-22-36(43-6)35(23-31)38(3,4)5;1-23(37)24-6-13-28(14-7-24)40-20-21-41-29-15-8-25(9-16-29)33(38)42-30-17-10-26(11-18-30)35-36-27-12-19-32(39-5)31(22-27)34(2,3)4/h7,9-23,27H,1,8,24-25H2,2-6H3;6-19,22H,20-21H2,1-5H3/b40-39+;36-35+.
What are the key properties of [4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate?
[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate has a molecular weight of 1187.40 g/mol, XLogP of 17.77, 25 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-(4-acetylphenoxy)ethoxy]benzoate;[4-[(3-tert-butyl-4-methoxyphenyl)diazenyl]phenyl] 4-[2-[(4-acetylphenoxy)methyl]pent-4-enoxy]benzoate is sourced from PubChem (CID 91424074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).