methyl 4-azido-3-bromo-5-phenylmethoxybenzoate

C15H12BrN3O3 — CID 169325430

IUPACmethyl 4-azido-3-bromo-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(Br)c(N=[N+]=[N-])c(OCc2ccccc2)c1
InChIInChI=1S/C15H12BrN3O3/c1-21-15(20)11-7-12(16)14(18-19-17)13(8-11)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyFPKLSBNZQQANAN-UHFFFAOYSA-N
MW362.18 g/mol
LogP4.76
Rot. Bonds5

About methyl 4-azido-3-bromo-5-phenylmethoxybenzoate

methyl 4-azido-3-bromo-5-phenylmethoxybenzoate (PubChem CID 169325430) has the molecular formula C15H12BrN3O3 and a molecular weight of 362.18 g/mol. Its IUPAC name is methyl 4-azido-3-bromo-5-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 4-azido-3-bromo-5-phenylmethoxybenzoate
PubChem CID169325430
Molecular FormulaC15H12BrN3O3
Molecular Weight362.18 g/mol
Exact Mass361.01
IUPAC Namemethyl 4-azido-3-bromo-5-phenylmethoxybenzoate
SMILESCOC(=O)c1cc(Br)c(N=[N+]=[N-])c(OCc2ccccc2)c1
InChIInChI=1S/C15H12BrN3O3/c1-21-15(20)11-7-12(16)14(18-19-17)13(8-11)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKeyFPKLSBNZQQANAN-UHFFFAOYSA-N
XLogP4.76
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-phenylmethoxybenzoate
CID 168603490
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 3-azido-6-bromo-2-(2-phenylmethoxyphenyl)pyridine-4-carboxylate
CID 91063507
methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 18973794
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]-5-phenylmethoxybenzoate
CID 168638405
methyl 3-bromo-5-methoxy-4-(2-phenylethoxy)benzoate
CID 137376001
methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
CID 4059731
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
methyl 4-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 151712376
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033

Frequently Asked Questions

What is the IUPAC name of methyl 4-azido-3-bromo-5-phenylmethoxybenzoate?
The IUPAC name of methyl 4-azido-3-bromo-5-phenylmethoxybenzoate (CID 169325430) is methyl 4-azido-3-bromo-5-phenylmethoxybenzoate.
What is the SMILES notation for methyl 4-azido-3-bromo-5-phenylmethoxybenzoate?
The canonical SMILES for methyl 4-azido-3-bromo-5-phenylmethoxybenzoate is COC(=O)c1cc(Br)c(N=[N+]=[N-])c(OCc2ccccc2)c1.
What is the InChIKey of methyl 4-azido-3-bromo-5-phenylmethoxybenzoate?
The InChIKey is FPKLSBNZQQANAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O3/c1-21-15(20)11-7-12(16)14(18-19-17)13(8-11)22-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3.
What are the key properties of methyl 4-azido-3-bromo-5-phenylmethoxybenzoate?
methyl 4-azido-3-bromo-5-phenylmethoxybenzoate has a molecular weight of 362.18 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azido-3-bromo-5-phenylmethoxybenzoate is sourced from PubChem (CID 169325430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).