methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate

C18H12F2N2O7 — CID 24659357

IUPACmethyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(F)cc1F
InChIInChI=1S/C18H12F2N2O7/c1-27-18(24)10-5-13(12(20)6-11(10)19)21-17(23)3-2-9-4-15-16(29-8-28-15)7-14(9)22(25)26/h2-7H,8H2,1H3,(H,21,23)/b3-2+
InChIKeyMIXVADJPDTWOJK-NSCUHMNNSA-N
MW406.30 g/mol
LogP3.04
Rot. Bonds5

About methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate

methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate (PubChem CID 24659357) has the molecular formula C18H12F2N2O7 and a molecular weight of 406.30 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate
PubChem CID24659357
Molecular FormulaC18H12F2N2O7
Molecular Weight406.30 g/mol
Exact Mass406.06
IUPAC Namemethyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(F)cc1F
InChIInChI=1S/C18H12F2N2O7/c1-27-18(24)10-5-13(12(20)6-11(10)19)21-17(23)3-2-9-4-15-16(29-8-28-15)7-14(9)22(25)26/h2-7H,8H2,1H3,(H,21,23)/b3-2+
InChIKeyMIXVADJPDTWOJK-NSCUHMNNSA-N
XLogP3.04
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 27667592
(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9207805
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide
CID 9326477
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9191928
(E)-N-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9072331
methyl 4-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]oxymethyl]benzoate
CID 7716466
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716562
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483449

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate (CID 24659357) is methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1cc(NC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is MIXVADJPDTWOJK-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H12F2N2O7/c1-27-18(24)10-5-13(12(20)6-11(10)19)21-17(23)3-2-9-4-15-16(29-8-28-15)7-14(9)22(25)26/h2-7H,8H2,1H3,(H,21,23)/b3-2+.
What are the key properties of methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate?
methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 406.30 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 24659357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).