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

C23H25NO4 — CID 167498931

IUPACtert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
SMILESCc1ccccc1-c1cc(=O)oc2cc(N(C)CC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C23H25NO4/c1-15-8-6-7-9-17(15)19-13-21(25)27-20-12-16(10-11-18(19)20)24(5)14-22(26)28-23(2,3)4/h6-13H,14H2,1-5H3
InChIKeyCWTKZHYNMPPHKI-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.55
Rot. Bonds4

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

tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate (PubChem CID 167498931) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
PubChem CID167498931
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Nametert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
SMILESCc1ccccc1-c1cc(=O)oc2cc(N(C)CC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C23H25NO4/c1-15-8-6-7-9-17(15)19-13-21(25)27-20-12-16(10-11-18(19)20)24(5)14-22(26)28-23(2,3)4/h6-13H,14H2,1-5H3
InChIKeyCWTKZHYNMPPHKI-UHFFFAOYSA-N
XLogP4.55
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid
CID 167498923
CID 167498968
CID 167498968
2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 167499128
(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498814
3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
CID 167499125
N-[(2S)-1-hydroxypropan-2-yl]-2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetamide
CID 167498925
CID 167499193
CID 167499193
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
tert-butyl 2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoate
CID 167499180
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid
CID 167499010
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166
2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide
CID 167499002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate (CID 167498931) is tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate is Cc1ccccc1-c1cc(=O)oc2cc(N(C)CC(=O)OC(C)(C)C)ccc12.
What is the InChIKey of tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate?
The InChIKey is CWTKZHYNMPPHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-15-8-6-7-9-17(15)19-13-21(25)27-20-12-16(10-11-18(19)20)24(5)14-22(26)28-23(2,3)4/h6-13H,14H2,1-5H3.
What are the key properties of tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate?
tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate has a molecular weight of 379.46 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate is sourced from PubChem (CID 167498931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).