(8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C27H31NO6 — CID 3479441

IUPAC(8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCc1c(OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C27H31NO6/c1-16(2)14-21(28-26(31)34-27(4,5)6)25(30)32-22-13-12-19-20(18-10-8-7-9-11-18)15-23(29)33-24(19)17(22)3/h7-13,15-16,21H,14H2,1-6H3,(H,28,31)
InChIKeyNUZBEOFUJGSFNZ-UHFFFAOYSA-N
MW465.55 g/mol
LogP5.61
Rot. Bonds6

About (8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

(8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 3479441) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is (8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID3479441
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name(8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCc1c(OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C27H31NO6/c1-16(2)14-21(28-26(31)34-27(4,5)6)25(30)32-22-13-12-19-20(18-10-8-7-9-11-18)15-23(29)33-24(19)17(22)3/h7-13,15-16,21H,14H2,1-6H3,(H,28,31)
InChIKeyNUZBEOFUJGSFNZ-UHFFFAOYSA-N
XLogP5.61
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.61
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

(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 5196804
(4-butyl-8-methyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3725541
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3834606
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3769370
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 5235300
(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
(4,8-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 3795924
2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid
CID 20991063
(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-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44722127

Frequently Asked Questions

What is the IUPAC name of (8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of (8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 3479441) is (8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for (8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for (8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is Cc1c(OC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of (8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is NUZBEOFUJGSFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6/c1-16(2)14-21(28-26(31)34-27(4,5)6)25(30)32-22-13-12-19-20(18-10-8-7-9-11-18)15-23(29)33-24(19)17(22)3/h7-13,15-16,21H,14H2,1-6H3,(H,28,31).
What are the key properties of (8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
(8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 465.55 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-2-oxo-4-phenylchromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 3479441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).