methyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate

C22H21NO4 — CID 139218982

IUPACmethyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate
SMILESCOC(=O)c1cc(=O)oc2c3c(c(NCc4ccccc4)cc12)CCCC3
InChIInChI=1S/C22H21NO4/c1-26-22(25)18-12-20(24)27-21-16-10-6-5-9-15(16)19(11-17(18)21)23-13-14-7-3-2-4-8-14/h2-4,7-8,11-12,23H,5-6,9-10,13H2,1H3
InChIKeyMTKQCIKASQBZJQ-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.07
Rot. Bonds4

About methyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate

methyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate (PubChem CID 139218982) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is methyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate
PubChem CID139218982
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Namemethyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate
SMILESCOC(=O)c1cc(=O)oc2c3c(c(NCc4ccccc4)cc12)CCCC3
InChIInChI=1S/C22H21NO4/c1-26-22(25)18-12-20(24)27-21-16-10-6-5-9-15(16)19(11-17(18)21)23-13-14-7-3-2-4-8-14/h2-4,7-8,11-12,23H,5-6,9-10,13H2,1H3
InChIKeyMTKQCIKASQBZJQ-UHFFFAOYSA-N
XLogP4.07
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate?
The IUPAC name of methyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate (CID 139218982) is methyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate.
What is the SMILES notation for methyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate?
The canonical SMILES for methyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate is COC(=O)c1cc(=O)oc2c3c(c(NCc4ccccc4)cc12)CCCC3.
What is the InChIKey of methyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate?
The InChIKey is MTKQCIKASQBZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-26-22(25)18-12-20(24)27-21-16-10-6-5-9-15(16)19(11-17(18)21)23-13-14-7-3-2-4-8-14/h2-4,7-8,11-12,23H,5-6,9-10,13H2,1H3.
What are the key properties of methyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate?
methyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzylamino)-2-oxo-7,8,9,10-tetrahydrobenzo[h]chromene-4-carboxylate is sourced from PubChem (CID 139218982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).