[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C27H31NO7 — CID 3834606

IUPAC[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C
InChIInChI=1S/C27H31NO7/c1-7-8-21(28-26(31)35-27(3,4)5)25(30)33-22-14-13-19-20(15-23(29)34-24(19)16(22)2)17-9-11-18(32-6)12-10-17/h9-15,21H,7-8H2,1-6H3,(H,28,31)
InChIKeyGIARPTIUGIJZTK-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.38
Rot. Bonds7

About [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 3834606) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID3834606
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCCCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C
InChIInChI=1S/C27H31NO7/c1-7-8-21(28-26(31)35-27(3,4)5)25(30)33-22-14-13-19-20(15-23(29)34-24(19)16(22)2)17-9-11-18(32-6)12-10-17/h9-15,21H,7-8H2,1-6H3,(H,28,31)
InChIKeyGIARPTIUGIJZTK-UHFFFAOYSA-N
XLogP5.38
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 5235300
(8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3479441
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 5196804
ethyl (2R)-2-[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxypropanoate
CID 1332926
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 6575722
(4,8-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 3795924
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3823673
(8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6568126
(4-butyl-8-methyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3725541
(4-methyl-6-oxobenzo[c]chromen-3-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472257
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3338342
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 4315509

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 3834606) is [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is CCCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(-c3ccc(OC)cc3)cc(=O)oc2c1C.
What is the InChIKey of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is GIARPTIUGIJZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO7/c1-7-8-21(28-26(31)35-27(3,4)5)25(30)33-22-14-13-19-20(15-23(29)34-24(19)16(22)2)17-9-11-18(32-6)12-10-17/h9-15,21H,7-8H2,1-6H3,(H,28,31).
What are the key properties of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 481.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 3834606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).