(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C26H29NO6 — CID 5196804

IUPAC(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1c(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C26H29NO6/c1-15(2)22(27-25(30)33-26(4,5)6)24(29)31-20-13-12-18-19(17-10-8-7-9-11-17)14-21(28)32-23(18)16(20)3/h7-15,22H,1-6H3,(H,27,30)
InChIKeyOXNIERKEZVXOAL-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.22
Rot. Bonds5

About (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 5196804) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID5196804
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCc1c(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)ccc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C26H29NO6/c1-15(2)22(27-25(30)33-26(4,5)6)24(29)31-20-13-12-18-19(17-10-8-7-9-11-17)14-21(28)32-23(18)16(20)3/h7-15,22H,1-6H3,(H,27,30)
InChIKeyOXNIERKEZVXOAL-UHFFFAOYSA-N
XLogP5.22
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.22
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) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3479441
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3834606
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 5235300
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 6568156
(8-methyl-2-oxo-4-propylchromen-7-yl) (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 6568126
(6-chloro-2-oxo-4-phenylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 2855940
2-methyl-2-(8-methyl-2-oxo-4-phenylchromen-7-yl)oxypropanoic acid
CID 20991063
(4,8-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 3795924
(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) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3338342
(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]-3-phenylpropanoate
CID 44722127

Frequently Asked Questions

What is the IUPAC name of (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 5196804) is (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cc1c(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)ccc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is OXNIERKEZVXOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO6/c1-15(2)22(27-25(30)33-26(4,5)6)24(29)31-20-13-12-18-19(17-10-8-7-9-11-17)14-21(28)32-23(18)16(20)3/h7-15,22H,1-6H3,(H,27,30).
What are the key properties of (8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(8-methyl-2-oxo-4-phenylchromen-7-yl) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 451.52 g/mol, XLogP of 5.22, 5 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) 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 5196804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).