tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate

C23H25NO4 — CID 167499180

IUPACtert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate
SMILESCc1ccccc1-c1cc(=O)oc2cc(NC(C)C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C23H25NO4/c1-14-8-6-7-9-17(14)19-13-21(25)27-20-12-16(10-11-18(19)20)24-15(2)22(26)28-23(3,4)5/h6-13,15,24H,1-5H3
InChIKeySQXAISQRPDINCF-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate

tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate (PubChem CID 167499180) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate
PubChem CID167499180
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Nametert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate
SMILESCc1ccccc1-c1cc(=O)oc2cc(NC(C)C(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C23H25NO4/c1-14-8-6-7-9-17(14)19-13-21(25)27-20-12-16(10-11-18(19)20)24-15(2)22(26)28-23(3,4)5/h6-13,15,24H,1-5H3
InChIKeySQXAISQRPDINCF-UHFFFAOYSA-N
XLogP4.91
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylphenyl)-7-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]chromen-2-one
CID 167498983
(3R)-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167498989
(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
CID 167498889
2-methyl-3-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498679
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
CID 167498931
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167498735
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034
ethane;ethyl 2-[[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]amino]propanoate
CID 167498946
tert-butyl 2-(4-fluoro-3-methylanilino)propanoate
CID 64687141
ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate
CID 167497930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate?
The IUPAC name of tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate (CID 167499180) is tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate.
What is the SMILES notation for tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate?
The canonical SMILES for tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate is Cc1ccccc1-c1cc(=O)oc2cc(NC(C)C(=O)OC(C)(C)C)ccc12.
What is the InChIKey of tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate?
The InChIKey is SQXAISQRPDINCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-14-8-6-7-9-17(14)19-13-21(25)27-20-12-16(10-11-18(19)20)24-15(2)22(26)28-23(3,4)5/h6-13,15,24H,1-5H3.
What are the key properties of tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate?
tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate has a molecular weight of 379.46 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate is sourced from PubChem (CID 167499180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).