3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate

C19H12NO5- — CID 6957315

IUPAC3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate
SMILESO=C([O-])c1cccc(-c2ccc(/C=N/c3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C19H13NO5/c21-19(22)13-3-1-2-12(8-13)16-7-5-15(25-16)10-20-14-4-6-17-18(9-14)24-11-23-17/h1-10H,11H2,(H,21,22)/p-1/b20-10+
InChIKeyYCUXWIXYKTWRRU-KEBDBYFISA-M
MW334.31 g/mol
LogP2.79
Rot. Bonds4

About 3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate

3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate (PubChem CID 6957315) has the molecular formula C19H12NO5- and a molecular weight of 334.31 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate
PubChem CID6957315
Molecular FormulaC19H12NO5-
Molecular Weight334.31 g/mol
Exact Mass334.07
IUPAC Name3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate
SMILESO=C([O-])c1cccc(-c2ccc(/C=N/c3ccc4c(c3)OCO4)o2)c1
InChIInChI=1S/C19H13NO5/c21-19(22)13-3-1-2-12(8-13)16-7-5-15(25-16)10-20-14-4-6-17-18(9-14)24-11-23-17/h1-10H,11H2,(H,21,22)/p-1/b20-10+
InChIKeyYCUXWIXYKTWRRU-KEBDBYFISA-M
XLogP2.79
TPSA84.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 93478300
3-[5-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
CID 2261539
3-[5-[(Z)-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126368944
3-[5-[(Z)-[(1R,2S,6R,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]furan-2-yl]benzoate
CID 7452639
3-[5-[(Z)-[(1R,2R,6S,7S)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]iminomethyl]furan-2-yl]benzoate
CID 11905172
3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 7263257
3-[5-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 7240982
3-[5-[(E)-[3-(1,3-benzodioxol-5-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126215766
3-[5-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 7243069
4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3800036
10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol
CID 135419334
[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea
CID 76572375

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate (CID 6957315) is 3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate is O=C([O-])c1cccc(-c2ccc(/C=N/c3ccc4c(c3)OCO4)o2)c1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate?
The InChIKey is YCUXWIXYKTWRRU-KEBDBYFISA-M. The full InChI is InChI=1S/C19H13NO5/c21-19(22)13-3-1-2-12(8-13)16-7-5-15(25-16)10-20-14-4-6-17-18(9-14)24-11-23-17/h1-10H,11H2,(H,21,22)/p-1/b20-10+.
What are the key properties of 3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate?
3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate has a molecular weight of 334.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-yliminomethyl)furan-2-yl]benzoate is sourced from PubChem (CID 6957315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).