(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

C25H27NO8 — CID 132573092

IUPAC(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCOc1cc2c(COC(=O)CCC(=O)CNC(=O)OC(C)(C)C)cc(=O)oc2c2ccccc12
InChIInChI=1S/C25H27NO8/c1-25(2,3)34-24(30)26-13-16(27)9-10-21(28)32-14-15-11-22(29)33-23-18-8-6-5-7-17(18)20(31-4)12-19(15)23/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,26,30)
InChIKeyZWTBNMDATIBWKD-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.87
Rot. Bonds8

About (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (PubChem CID 132573092) has the molecular formula C25H27NO8 and a molecular weight of 469.49 g/mol. Its IUPAC name is (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.

Molecular Properties

Compound Name(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
PubChem CID132573092
Molecular FormulaC25H27NO8
Molecular Weight469.49 g/mol
Exact Mass469.17
IUPAC Name(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCOc1cc2c(COC(=O)CCC(=O)CNC(=O)OC(C)(C)C)cc(=O)oc2c2ccccc12
InChIInChI=1S/C25H27NO8/c1-25(2,3)34-24(30)26-13-16(27)9-10-21(28)32-14-15-11-22(29)33-23-18-8-6-5-7-17(18)20(31-4)12-19(15)23/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,26,30)
InChIKeyZWTBNMDATIBWKD-UHFFFAOYSA-N
XLogP3.87
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate with MolForge

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Related Compounds

(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl (2S)-2-amino-3-methylbutanoate
CID 56642560
(5-bromo-2-methoxyphenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8735025
(7-ethyl-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947250
[7-(methylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
CID 122381055
benzyl 4-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoyl]amino]butanoate
CID 167709782
[7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58989116
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594
ethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 130277620
(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948709
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
[7-(dimethylamino)-2-oxobenzo[h]chromen-4-yl]methyl butanoate
CID 122381057
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 4637000

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The IUPAC name of (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (CID 132573092) is (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.
What is the SMILES notation for (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The canonical SMILES for (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is COc1cc2c(COC(=O)CCC(=O)CNC(=O)OC(C)(C)C)cc(=O)oc2c2ccccc12.
What is the InChIKey of (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The InChIKey is ZWTBNMDATIBWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO8/c1-25(2,3)34-24(30)26-13-16(27)9-10-21(28)32-14-15-11-22(29)33-23-18-8-6-5-7-17(18)20(31-4)12-19(15)23/h5-8,11-12H,9-10,13-14H2,1-4H3,(H,26,30).
What are the key properties of (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
(6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate has a molecular weight of 469.49 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-2-oxobenzo[h]chromen-4-yl)methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is sourced from PubChem (CID 132573092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).