ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate

C28H32ClN3O8 — CID 18990854

About ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate

ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate (PubChem CID 18990854) has the molecular formula C28H32ClN3O8 and a molecular weight of 574.03 g/mol. Its IUPAC name is ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate
• PubChem CID: 18990854
• Molecular Formula: C28H32ClN3O8
• Molecular Weight: 574.03 g/mol
• Exact Mass: 573.19
• IUPAC Name: ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate
• SMILES: CCOC(=O)/N=C(\N)c1ccc(N2CC(OC)=C(c3ccc(CCC(=O)OC)cc3)C2=O)cc1.CCOC(=O)Cl
• InChI: InChI=1S/C25H27N3O6.C3H5ClO2/c1-4-34-25(31)27-23(26)18-10-12-19(13-11-18)28-15-20(32-2)22(24(28)30)17-8-5-16(6-9-17)7-14-21(29)33-3;1-2-6-3(4)5/h5-6,8-13H,4,7,14-15H2,1-3H3,(H2,26,27,31);2H2,1H3
• InChIKey: RENXMMKWYLMOJH-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 146.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.03
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate?

The IUPAC name of ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate (CID 18990854) is ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate.

What is the SMILES notation for ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate?

The canonical SMILES for ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate is CCOC(=O)/N=C(\N)c1ccc(N2CC(OC)=C(c3ccc(CCC(=O)OC)cc3)C2=O)cc1.CCOC(=O)Cl.

What is the InChIKey of ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate?

The InChIKey is RENXMMKWYLMOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6.C3H5ClO2/c1-4-34-25(31)27-23(26)18-10-12-19(13-11-18)28-15-20(32-2)22(24(28)30)17-8-5-16(6-9-17)7-14-21(29)33-3;1-2-6-3(4)5/h5-6,8-13H,4,7,14-15H2,1-3H3,(H2,26,27,31);2H2,1H3.

What are the key properties of ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate?

ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate has a molecular weight of 574.03 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl carbonochloridate;methyl 3-[4-[1-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-3-methoxy-5-oxo-2H-pyrrol-4-yl]phenyl]propanoate is sourced from PubChem (CID 18990854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).