1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate

C30H26N2O4 — CID 101338336

IUPAC1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate
SMILESCC(OC(=O)c1ccc(/N=N/c2ccc(C(=O)OC(C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C30H26N2O4/c1-21(23-9-5-3-6-10-23)35-29(33)25-13-17-27(18-14-25)31-32-28-19-15-26(16-20-28)30(34)36-22(2)24-11-7-4-8-12-24/h3-22H,1-2H3/b32-31+
InChIKeyWGQMGHAJWCJSAM-QNEJGDQOSA-N
MW478.55 g/mol
LogP7.94
Rot. Bonds8

About 1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate

1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate (PubChem CID 101338336) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate
PubChem CID101338336
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate
SMILESCC(OC(=O)c1ccc(/N=N/c2ccc(C(=O)OC(C)c3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C30H26N2O4/c1-21(23-9-5-3-6-10-23)35-29(33)25-13-17-27(18-14-25)31-32-28-19-15-26(16-20-28)30(34)36-22(2)24-11-7-4-8-12-24/h3-22H,1-2H3/b32-31+
InChIKeyWGQMGHAJWCJSAM-QNEJGDQOSA-N
XLogP7.94
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl benzoate
CID 174857426
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
propan-2-yl 4-phenyldiazenylbenzoate
CID 89049072
1-phenylethyl 4-(methylamino)benzoate
CID 104625559
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
[(1R)-1-phenylethyl] 6-hydroxynaphthalene-2-carboxylate
CID 20724517
[chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate
CID 139687609
1-(3-bromophenyl)ethyl benzoate
CID 141056018
1-phenylethyl 3-amino-4-chlorobenzoate
CID 60716535
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[(1S)-1-phenylethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 39954822

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate?
The IUPAC name of 1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate (CID 101338336) is 1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate.
What is the SMILES notation for 1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate?
The canonical SMILES for 1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate is CC(OC(=O)c1ccc(/N=N/c2ccc(C(=O)OC(C)c3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate?
The InChIKey is WGQMGHAJWCJSAM-QNEJGDQOSA-N. The full InChI is InChI=1S/C30H26N2O4/c1-21(23-9-5-3-6-10-23)35-29(33)25-13-17-27(18-14-25)31-32-28-19-15-26(16-20-28)30(34)36-22(2)24-11-7-4-8-12-24/h3-22H,1-2H3/b32-31+.
What are the key properties of 1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate?
1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate has a molecular weight of 478.55 g/mol, XLogP of 7.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate is sourced from PubChem (CID 101338336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).