methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate

C18H16N2O4 — CID 22601793

IUPACmethyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate
SMILESCOC(=O)c1cccc(CC(=[N+]=[N-])c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C18H16N2O4/c1-23-17(21)14-7-3-5-12(9-14)10-16(20-19)13-6-4-8-15(11-13)18(22)24-2/h3-9,11H,10H2,1-2H3
InChIKeyUIDFDEKNWQUTAP-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.52
Rot. Bonds5

About methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate

methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate (PubChem CID 22601793) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate
PubChem CID22601793
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Namemethyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate
SMILESCOC(=O)c1cccc(CC(=[N+]=[N-])c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C18H16N2O4/c1-23-17(21)14-7-3-5-12(9-14)10-16(20-19)13-6-4-8-15(11-13)18(22)24-2/h3-9,11H,10H2,1-2H3
InChIKeyUIDFDEKNWQUTAP-UHFFFAOYSA-N
XLogP2.52
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

CID 70265363
CID 70265363
CID 159558349
CID 159558349
dimethyl benzene-1,3-dicarboxylate;1-phenylpropan-2-one
CID 174735167
methyl 3-propylbenzoate
CID 12861009
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-(2-methyliminobutyl)benzoate
CID 158072358
(E)-4-(3-methoxycarbonylphenyl)-3-methylbut-2-enoic acid
CID 67693748
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-(hydrazinylmethyl)benzoate;hydrochloride
CID 67019529
methyl 3-(acetamidomethyl)benzoate
CID 20717921

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate?
The IUPAC name of methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate (CID 22601793) is methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate?
The canonical SMILES for methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate is COC(=O)c1cccc(CC(=[N+]=[N-])c2cccc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate?
The InChIKey is UIDFDEKNWQUTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-23-17(21)14-7-3-5-12(9-14)10-16(20-19)13-6-4-8-15(11-13)18(22)24-2/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate?
methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate has a molecular weight of 324.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-diazo-2-(3-methoxycarbonylphenyl)ethyl]benzoate is sourced from PubChem (CID 22601793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).