ethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate

C26H22N2O7 — CID 108811357

IUPACethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)c2ccc(-c3cc(=O)c4cc(C)ccc4o3)cc2)c1C(N)=O
InChIInChI=1S/C26H22N2O7/c1-4-33-26(32)21-14(3)34-25(22(21)23(27)30)28-24(31)16-8-6-15(7-9-16)20-12-18(29)17-11-13(2)5-10-19(17)35-20/h5-12H,4H2,1-3H3,(H2,27,30)(H,28,31)
InChIKeyHYTVMNSBTCVEHG-UHFFFAOYSA-N
MW474.47 g/mol
LogP4.20
Rot. Bonds6

About ethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate

ethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate (PubChem CID 108811357) has the molecular formula C26H22N2O7 and a molecular weight of 474.47 g/mol. Its IUPAC name is ethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate
PubChem CID108811357
Molecular FormulaC26H22N2O7
Molecular Weight474.47 g/mol
Exact Mass474.14
IUPAC Nameethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)c2ccc(-c3cc(=O)c4cc(C)ccc4o3)cc2)c1C(N)=O
InChIInChI=1S/C26H22N2O7/c1-4-33-26(32)21-14(3)34-25(22(21)23(27)30)28-24(31)16-8-6-15(7-9-16)20-12-18(29)17-11-13(2)5-10-19(17)35-20/h5-12H,4H2,1-3H3,(H2,27,30)(H,28,31)
InChIKeyHYTVMNSBTCVEHG-UHFFFAOYSA-N
XLogP4.20
TPSA141.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate (CID 108811357) is ethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate is CCOC(=O)c1c(C)oc(NC(=O)c2ccc(-c3cc(=O)c4cc(C)ccc4o3)cc2)c1C(N)=O.
What is the InChIKey of ethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate?
The InChIKey is HYTVMNSBTCVEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O7/c1-4-33-26(32)21-14(3)34-25(22(21)23(27)30)28-24(31)16-8-6-15(7-9-16)20-12-18(29)17-11-13(2)5-10-19(17)35-20/h5-12H,4H2,1-3H3,(H2,27,30)(H,28,31).
What are the key properties of ethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate?
ethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate has a molecular weight of 474.47 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-2-methyl-5-[[4-(6-methyl-4-oxochromen-2-yl)benzoyl]amino]furan-3-carboxylate is sourced from PubChem (CID 108811357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).