methyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate

C17H14N4O5 — CID 86598196

IUPACmethyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)N=[N+]=[N-]
InChIInChI=1S/C17H14N4O5/c1-25-17(22)14(19-20-18)9-13-7-8-16(15(10-13)21(23)24)26-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b14-9-
InChIKeyBJJNOQNTWZSPTI-ZROIWOOFSA-N
MW354.32 g/mol
LogP4.00
Rot. Bonds7

About methyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate

methyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 86598196) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is methyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID86598196
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Namemethyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)N=[N+]=[N-]
InChIInChI=1S/C17H14N4O5/c1-25-17(22)14(19-20-18)9-13-7-8-16(15(10-13)21(23)24)26-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b14-9-
InChIKeyBJJNOQNTWZSPTI-ZROIWOOFSA-N
XLogP4.00
TPSA127.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 82152609
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657832
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
(E)-1-(3-methoxyphenyl)-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-en-1-one
CID 6917360
4-methoxy-N-[3-[2-[(3-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 4288741
methyl (2E)-2-[(2Z)-2-[(3-nitro-4-phenylmethoxyphenyl)methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172926936
N-(4-ethoxyphenyl)-N'-[(3-nitro-4-phenylmethoxyphenyl)methylideneamino]propanediamide
CID 4044793
methyl 3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 68703532
2-(3-nitro-4-phenylmethoxyanilino)benzoic acid
CID 70688257
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)acetamide
CID 5339776
3-nitro-N-[(Z)-(3-nitro-4-phenylmethoxyphenyl)methylideneamino]pyridin-2-amine
CID 126109598
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate (CID 86598196) is methyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)N=[N+]=[N-].
What is the InChIKey of methyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is BJJNOQNTWZSPTI-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H14N4O5/c1-25-17(22)14(19-20-18)9-13-7-8-16(15(10-13)21(23)24)26-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b14-9-.
What are the key properties of methyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate?
methyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 354.32 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-azido-3-(3-nitro-4-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 86598196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).