ethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate

C25H21NO7 — CID 46303511

IUPACethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Oc2c(-c3ccco3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C25H21NO7/c1-3-30-25(29)16-10-12-17(13-11-16)26-24(28)15(2)32-23-21(27)18-7-4-5-8-19(18)33-22(23)20-9-6-14-31-20/h4-15H,3H2,1-2H3,(H,26,28)
InChIKeyWHJQJOHVPQZWBJ-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.64
Rot. Bonds7

About ethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate

ethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate (PubChem CID 46303511) has the molecular formula C25H21NO7 and a molecular weight of 447.44 g/mol. Its IUPAC name is ethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate
PubChem CID46303511
Molecular FormulaC25H21NO7
Molecular Weight447.44 g/mol
Exact Mass447.13
IUPAC Nameethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(C)Oc2c(-c3ccco3)oc3ccccc3c2=O)cc1
InChIInChI=1S/C25H21NO7/c1-3-30-25(29)16-10-12-17(13-11-16)26-24(28)15(2)32-23-21(27)18-7-4-5-8-19(18)33-22(23)20-9-6-14-31-20/h4-15H,3H2,1-2H3,(H,26,28)
InChIKeyWHJQJOHVPQZWBJ-UHFFFAOYSA-N
XLogP4.64
TPSA107.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoate
CID 3374835
N-(3,4-dimethylphenyl)-2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxybutanamide
CID 46303519
2-[6-chloro-2-(furan-2-yl)-7-methyl-4-oxochromen-3-yl]oxy-N-(4-ethoxyphenyl)propanamide
CID 21001500
ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 94018798
ethyl 4-[[(2S)-2-(2-methoxyphenoxy)propanoyl]amino]benzoate
CID 42082114
methyl (2R)-2-[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl]oxypropanoate
CID 7742903
ethyl 4-[(4-oxochromene-3-carbonyl)amino]benzoate
CID 2332762
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate
CID 133162806
ethyl 4-(dimethylamino)benzoate;xanthen-9-one
CID 67481902
propyl 4-[[(2R)-2-(2,6-dimethylphenoxy)propanoyl]amino]benzoate
CID 9297307
ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
CID 889850

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate?
The IUPAC name of ethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate (CID 46303511) is ethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)C(C)Oc2c(-c3ccco3)oc3ccccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate?
The InChIKey is WHJQJOHVPQZWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO7/c1-3-30-25(29)16-10-12-17(13-11-16)26-24(28)15(2)32-23-21(27)18-7-4-5-8-19(18)33-22(23)20-9-6-14-31-20/h4-15H,3H2,1-2H3,(H,26,28).
What are the key properties of ethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate?
ethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate has a molecular weight of 447.44 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(furan-2-yl)-4-oxochromen-3-yl]oxypropanoylamino]benzoate is sourced from PubChem (CID 46303511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).