methyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate

C20H15FN2O5 — CID 169332683

IUPACmethyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate
SMILESCOC(=O)c1cc(NC=O)c(-c2ccc(C=O)o2)c(F)c1Nc1ccccc1
InChIInChI=1S/C20H15FN2O5/c1-27-20(26)14-9-15(22-11-25)17(16-8-7-13(10-24)28-16)18(21)19(14)23-12-5-3-2-4-6-12/h2-11,23H,1H3,(H,22,25)
InChIKeyDDRMZQQESUQWRT-UHFFFAOYSA-N
MW382.35 g/mol
LogP4.00
Rot. Bonds7

About methyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate

methyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate (PubChem CID 169332683) has the molecular formula C20H15FN2O5 and a molecular weight of 382.35 g/mol. Its IUPAC name is methyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate
PubChem CID169332683
Molecular FormulaC20H15FN2O5
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Namemethyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate
SMILESCOC(=O)c1cc(NC=O)c(-c2ccc(C=O)o2)c(F)c1Nc1ccccc1
InChIInChI=1S/C20H15FN2O5/c1-27-20(26)14-9-15(22-11-25)17(16-8-7-13(10-24)28-16)18(21)19(14)23-12-5-3-2-4-6-12/h2-11,23H,1H3,(H,22,25)
InChIKeyDDRMZQQESUQWRT-UHFFFAOYSA-N
XLogP4.00
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(5-formylfuran-2-yl)naphthalene-2-carboxylate
CID 169335441
methyl 4-anilino-2,3-difluoro-5-nitrobenzoate
CID 87891474
methyl 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-5-formylbenzoate
CID 156808966
3-fluoro-2-(5-formylfuran-2-yl)-4,5-dimethoxybenzamide
CID 169335091
dimethyl 2-anilino-5-methylbenzene-1,4-dicarboxylate
CID 59019297
methyl 3-fluoro-5-(5-formylfuran-2-yl)-4-methoxybenzoate
CID 169335186
dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668
3,6-difluoro-2-(5-formylfuran-2-yl)benzoic acid
CID 169335611
methyl 2-anilino-4,5-dimethoxybenzoate
CID 71428699
methyl 4-anilino-2-(trifluoromethyl)benzoate
CID 165389025
4-(5-formylfuran-2-yl)-3,5-dimethylbenzamide
CID 169333512
methyl 7-fluoro-6-(2-methylanilino)-1,3-benzoxazole-5-carboxylate
CID 22180105

Frequently Asked Questions

What is the IUPAC name of methyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate?
The IUPAC name of methyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate (CID 169332683) is methyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate.
What is the SMILES notation for methyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate?
The canonical SMILES for methyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate is COC(=O)c1cc(NC=O)c(-c2ccc(C=O)o2)c(F)c1Nc1ccccc1.
What is the InChIKey of methyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate?
The InChIKey is DDRMZQQESUQWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O5/c1-27-20(26)14-9-15(22-11-25)17(16-8-7-13(10-24)28-16)18(21)19(14)23-12-5-3-2-4-6-12/h2-11,23H,1H3,(H,22,25).
What are the key properties of methyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate?
methyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate has a molecular weight of 382.35 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-anilino-3-fluoro-5-formamido-4-(5-formylfuran-2-yl)benzoate is sourced from PubChem (CID 169332683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).