bis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate

C65H60N4O11 — CID 91509351

IUPACbis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)c4ccc(OC)cc4)cc3)cc2)cc1.COCCC(=O)c1ccc(/N=N/c2ccc(C(C)=O)cc2)cc1.COCCC(=O)c1ccc(/N=N/c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C29H24O5.2C18H18N2O3/c1-3-33-26-16-12-24(13-17-26)29(31)34-27-18-8-21(9-19-27)20-4-6-22(7-5-20)28(30)23-10-14-25(32-2)15-11-23;2*1-13(21)14-3-7-16(8-4-14)19-20-17-9-5-15(6-10-17)18(22)11-12-23-2/h4-19H,3H2,1-2H3;2*3-10H,11-12H2,1-2H3/b;2*20-19+
InChIKeyVDLVMHIHMIVUIY-NGTXTIOBSA-N
MW1073.21 g/mol
LogP15.26
Rot. Bonds22

About bis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate

bis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate (PubChem CID 91509351) has the molecular formula C65H60N4O11 and a molecular weight of 1073.21 g/mol. Its IUPAC name is bis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Namebis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate
PubChem CID91509351
Molecular FormulaC65H60N4O11
Molecular Weight1073.21 g/mol
Exact Mass1072.43
IUPAC Namebis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)c4ccc(OC)cc4)cc3)cc2)cc1.COCCC(=O)c1ccc(/N=N/c2ccc(C(C)=O)cc2)cc1.COCCC(=O)c1ccc(/N=N/c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C29H24O5.2C18H18N2O3/c1-3-33-26-16-12-24(13-17-26)29(31)34-27-18-8-21(9-19-27)20-4-6-22(7-5-20)28(30)23-10-14-25(32-2)15-11-23;2*1-13(21)14-3-7-16(8-4-14)19-20-17-9-5-15(6-10-17)18(22)11-12-23-2/h4-19H,3H2,1-2H3;2*3-10H,11-12H2,1-2H3/b;2*20-19+
InChIKeyVDLVMHIHMIVUIY-NGTXTIOBSA-N
XLogP15.26
TPSA198.01 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.21
LogP ≤ 515.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-ethoxyphenyl)phenyl]-3-methoxypropan-1-one
CID 82053444
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
1-(4-acetylphenyl)-3-(4-methoxyphenoxy)propan-1-one
CID 163833634
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 19853406
[4-[[4-[2-(2-methoxyethoxy)ethoxy]phenyl]diazenyl]phenyl] 4-heptoxybenzoate
CID 100997085
(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
(4-propanoylphenyl) 4-(2-methoxyethoxy)benzoate
CID 23012931
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
(4-ethoxyphenyl) 4-carboxyoxybenzoate
CID 68508169
bis(4-ethoxyphenyl) 2-[12-[4-[(4-phenylphenyl)diazenyl]phenoxy]dodecoxy]benzene-1,4-dicarboxylate
CID 101041157
[4-(4-methoxyphenoxy)carbonylphenyl] 4-prop-2-enoxybenzoate
CID 18368747

Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate?
The IUPAC name of bis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate (CID 91509351) is bis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate.
What is the SMILES notation for bis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate?
The canonical SMILES for bis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)c4ccc(OC)cc4)cc3)cc2)cc1.COCCC(=O)c1ccc(/N=N/c2ccc(C(C)=O)cc2)cc1.COCCC(=O)c1ccc(/N=N/c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of bis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate?
The InChIKey is VDLVMHIHMIVUIY-NGTXTIOBSA-N. The full InChI is InChI=1S/C29H24O5.2C18H18N2O3/c1-3-33-26-16-12-24(13-17-26)29(31)34-27-18-8-21(9-19-27)20-4-6-22(7-5-20)28(30)23-10-14-25(32-2)15-11-23;2*1-13(21)14-3-7-16(8-4-14)19-20-17-9-5-15(6-10-17)18(22)11-12-23-2/h4-19H,3H2,1-2H3;2*3-10H,11-12H2,1-2H3/b;2*20-19+.
What are the key properties of bis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate?
bis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate has a molecular weight of 1073.21 g/mol, XLogP of 15.26, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[(4-acetylphenyl)diazenyl]phenyl]-3-methoxypropan-1-one);[4-[4-(4-methoxybenzoyl)phenyl]phenyl] 4-ethoxybenzoate is sourced from PubChem (CID 91509351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).