(4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C22H29NO6 — CID 3788887

IUPAC(4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCc1cc(=O)oc2cc(C)cc(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c12
InChIInChI=1S/C22H29NO6/c1-8-14-11-17(24)27-15-9-13(4)10-16(18(14)15)28-20(25)19(12(2)3)23-21(26)29-22(5,6)7/h9-12,19H,8H2,1-7H3,(H,23,26)
InChIKeyQJPMIQFGIJHRHJ-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.12
Rot. Bonds5

About (4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 3788887) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is (4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID3788887
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name(4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCc1cc(=O)oc2cc(C)cc(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c12
InChIInChI=1S/C22H29NO6/c1-8-14-11-17(24)27-15-9-13(4)10-16(18(14)15)28-20(25)19(12(2)3)23-21(26)29-22(5,6)7/h9-12,19H,8H2,1-7H3,(H,23,26)
InChIKeyQJPMIQFGIJHRHJ-UHFFFAOYSA-N
XLogP4.12
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.12
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

(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 5189614
(4-butyl-7-methyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 3749841
(4,7-dimethyl-2-oxochromen-5-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 6568570
(4,7-dimethyl-2-oxochromen-5-yl) 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 71950316
4-ethyl-7-methyl-5-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 701525
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 5196804
(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3830371
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3769927
3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid
CID 71949437
(3,6-dichloro-4-methyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 4651493
(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3715301
(4-butyl-7-methyl-2-oxochromen-5-yl) (2R)-2-(phenylmethoxycarbonylamino)hexanoate
CID 40911242

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 3788887) is (4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCc1cc(=O)oc2cc(C)cc(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)c12.
What is the InChIKey of (4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is QJPMIQFGIJHRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-8-14-11-17(24)27-15-9-13(4)10-16(18(14)15)28-20(25)19(12(2)3)23-21(26)29-22(5,6)7/h9-12,19H,8H2,1-7H3,(H,23,26).
What are the key properties of (4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 403.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-7-methyl-2-oxochromen-5-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 3788887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).