tert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate

C26H24N2O6 — CID 86650467

IUPACtert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate
SMILESCOc1cccc2cc(C(=O)Nc3cccc(-c4cccn4C(=O)OC(C)(C)C)c3)c(=O)oc12
InChIInChI=1S/C26H24N2O6/c1-26(2,3)34-25(31)28-13-7-11-20(28)16-8-5-10-18(14-16)27-23(29)19-15-17-9-6-12-21(32-4)22(17)33-24(19)30/h5-15H,1-4H3,(H,27,29)
InChIKeyLSLOWLNCZBUPOB-UHFFFAOYSA-N
MW460.49 g/mol
LogP5.31
Rot. Bonds4

About tert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate

tert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate (PubChem CID 86650467) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is tert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate
PubChem CID86650467
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Nametert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate
SMILESCOc1cccc2cc(C(=O)Nc3cccc(-c4cccn4C(=O)OC(C)(C)C)c3)c(=O)oc12
InChIInChI=1S/C26H24N2O6/c1-26(2,3)34-25(31)28-13-7-11-20(28)16-8-5-10-18(14-16)27-23(29)19-15-17-9-6-12-21(32-4)22(17)33-24(19)30/h5-15H,1-4H3,(H,27,29)
InChIKeyLSLOWLNCZBUPOB-UHFFFAOYSA-N
XLogP5.31
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

8-methoxy-2-oxo-N-[3-[2-(trifluoromethoxy)phenyl]phenyl]chromene-3-carboxamide
CID 86650395
N-[3-(1H-indol-5-yl)phenyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 86650416
8-methoxy-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]chromene-3-carboxamide
CID 26458989
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
8-methoxy-2-oxo-N-[4-(1,3-thiazol-2-yl)phenyl]chromene-3-carboxamide
CID 27701547
8-ethoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 4523886
N-(2-imidazol-1-ylpyrimidin-5-yl)-8-methoxy-2-oxochromene-3-carboxamide
CID 122300789
N-(2-fluorophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 749756
8-methoxy-2-oxo-N-[2-(trifluoromethyl)phenyl]chromene-3-carboxamide
CID 1307889
N-(2,5-dimethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 16896367
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002
N-(4-bromo-2-methylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 9264254

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate (CID 86650467) is tert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate is COc1cccc2cc(C(=O)Nc3cccc(-c4cccn4C(=O)OC(C)(C)C)c3)c(=O)oc12.
What is the InChIKey of tert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate?
The InChIKey is LSLOWLNCZBUPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-26(2,3)34-25(31)28-13-7-11-20(28)16-8-5-10-18(14-16)27-23(29)19-15-17-9-6-12-21(32-4)22(17)33-24(19)30/h5-15H,1-4H3,(H,27,29).
What are the key properties of tert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate?
tert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]phenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 86650467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).