(4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

C27H31NO6 — CID 3749841

IUPAC(4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCCCCc1cc(=O)oc2cc(C)cc(OC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)c12
InChIInChI=1S/C27H31NO6/c1-6-7-11-19-16-22(29)32-20-14-17(2)15-21(23(19)20)33-25(30)24(18-12-9-8-10-13-18)28-26(31)34-27(3,4)5/h8-10,12-16,24H,6-7,11H2,1-5H3,(H,28,31)
InChIKeyGZAJSMVAHJOTDB-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.62
Rot. Bonds7

About (4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate

(4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (PubChem CID 3749841) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is (4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.

Molecular Properties

Compound Name(4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
PubChem CID3749841
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name(4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
SMILESCCCCc1cc(=O)oc2cc(C)cc(OC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)c12
InChIInChI=1S/C27H31NO6/c1-6-7-11-19-16-22(29)32-20-14-17(2)15-21(23(19)20)33-25(30)24(18-12-9-8-10-13-18)28-26(31)34-27(3,4)5/h8-10,12-16,24H,6-7,11H2,1-5H3,(H,28,31)
InChIKeyGZAJSMVAHJOTDB-UHFFFAOYSA-N
XLogP5.62
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-butyl-6-chloro-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3447835
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 5221871
(4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3788887
(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate
CID 40911242
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570
2-[[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 4562834
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 5189614
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3759620
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830371
icosyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 171611758
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetic acid
CID 662287
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 2921306

Frequently Asked Questions

What is the IUPAC name of (4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The IUPAC name of (4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate (CID 3749841) is (4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate.
What is the SMILES notation for (4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The canonical SMILES for (4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is CCCCc1cc(=O)oc2cc(C)cc(OC(=O)C(NC(=O)OC(C)(C)C)c3ccccc3)c12.
What is the InChIKey of (4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
The InChIKey is GZAJSMVAHJOTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6/c1-6-7-11-19-16-22(29)32-20-14-17(2)15-21(23(19)20)33-25(30)24(18-12-9-8-10-13-18)28-26(31)34-27(3,4)5/h8-10,12-16,24H,6-7,11H2,1-5H3,(H,28,31).
What are the key properties of (4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate?
(4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate has a molecular weight of 465.55 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 3749841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).