[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C26H24N2O6 — CID 2423246

IUPAC[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3cc(C)n(-c4ccccc4)c3C)cc(=O)oc2c1
InChIInChI=1S/C26H24N2O6/c1-4-32-26(31)27-19-10-11-21-18(13-24(29)34-23(21)14-19)15-33-25(30)22-12-16(2)28(17(22)3)20-8-6-5-7-9-20/h5-14H,4,15H2,1-3H3,(H,27,31)
InChIKeyVNPXOFKWAZHUKJ-UHFFFAOYSA-N
MW460.49 g/mol
LogP5.13
Rot. Bonds6

About [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2423246) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID2423246
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)Nc1ccc2c(COC(=O)c3cc(C)n(-c4ccccc4)c3C)cc(=O)oc2c1
InChIInChI=1S/C26H24N2O6/c1-4-32-26(31)27-19-10-11-21-18(13-24(29)34-23(21)14-19)15-33-25(30)22-12-16(2)28(17(22)3)20-8-6-5-7-9-20/h5-14H,4,15H2,1-3H3,(H,27,31)
InChIKeyVNPXOFKWAZHUKJ-UHFFFAOYSA-N
XLogP5.13
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2402062
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-phenylsulfanylacetate
CID 40619628
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-ethylsulfinylbenzoate
CID 55374719
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl furan-2-carboxylate
CID 7891680
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 5039598
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
CID 7775602
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2394646
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-methyl-5-methylsulfonylbenzoate
CID 55311981
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-acetamido-4,5-dimethoxybenzoate
CID 41279689
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl imidazo[1,2-a]pyridine-2-carboxylate
CID 7226251
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-(phenoxymethyl)furan-2-carboxylate
CID 42450559
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2-(2-methoxyphenyl)acetate
CID 46795057

Frequently Asked Questions

What is the IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2423246) is [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is CCOC(=O)Nc1ccc2c(COC(=O)c3cc(C)n(-c4ccccc4)c3C)cc(=O)oc2c1.
What is the InChIKey of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is VNPXOFKWAZHUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-4-32-26(31)27-19-10-11-21-18(13-24(29)34-23(21)14-19)15-33-25(30)22-12-16(2)28(17(22)3)20-8-6-5-7-9-20/h5-14H,4,15H2,1-3H3,(H,27,31).
What are the key properties of [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2423246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).