methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C25H25NO10S — CID 142734651

About methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 142734651) has the molecular formula C25H25NO10S and a molecular weight of 531.54 g/mol. Its IUPAC name is methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
• PubChem CID: 142734651
• Molecular Formula: C25H25NO10S
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.12
• IUPAC Name: methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
• SMILES: COC(=O)/C(=C/c1ccc(OS(=O)(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H25NO10S/c1-15-12-22(27)33-21-14-18(10-11-19(15)21)36-37(30,31)35-17-8-6-16(7-9-17)13-20(23(28)32-5)26-24(29)34-25(2,3)4/h6-14H,1-5H3,(H,26,29)/b20-13-
• InChIKey: WLFHFKMEAYGCRW-MOSHPQCFSA-N
• XLogP: 3.84
• TPSA: 147.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?

The IUPAC name of methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 142734651) is methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

What is the SMILES notation for methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?

The canonical SMILES for methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is COC(=O)/C(=C/c1ccc(OS(=O)(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?

The InChIKey is WLFHFKMEAYGCRW-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H25NO10S/c1-15-12-22(27)33-21-14-18(10-11-19(15)21)36-37(30,31)35-17-8-6-16(7-9-17)13-20(23(28)32-5)26-24(29)34-25(2,3)4/h6-14H,1-5H3,(H,26,29)/b20-13-.

What are the key properties of methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?

methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 531.54 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-3-[4-(4-methyl-2-oxochromen-7-yl)oxysulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 142734651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).