methyl 3-[4-[3-methoxy-5-oxo-1-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]-2H-pyrrol-4-yl]phenyl]propanoate;prop-2-enyl carbonochloridate

C30H32ClN3O8 — CID 173333564

About methyl 3-[4-[3-methoxy-5-oxo-1-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]-2H-pyrrol-4-yl]phenyl]propanoate;prop-2-enyl carbonochloridate

methyl 3-[4-[3-methoxy-5-oxo-1-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]-2H-pyrrol-4-yl]phenyl]propanoate;prop-2-enyl carbonochloridate (PubChem CID 173333564) has the molecular formula C30H32ClN3O8 and a molecular weight of 598.05 g/mol. Its IUPAC name is methyl 3-[4-[3-methoxy-5-oxo-1-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]-2H-pyrrol-4-yl]phenyl]propanoate;prop-2-enyl carbonochloridate.

Molecular Properties

• Compound Name: methyl 3-[4-[3-methoxy-5-oxo-1-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]-2H-pyrrol-4-yl]phenyl]propanoate;prop-2-enyl carbonochloridate
• PubChem CID: 173333564
• Molecular Formula: C30H32ClN3O8
• Molecular Weight: 598.05 g/mol
• Exact Mass: 597.19
• IUPAC Name: methyl 3-[4-[3-methoxy-5-oxo-1-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]-2H-pyrrol-4-yl]phenyl]propanoate;prop-2-enyl carbonochloridate
• SMILES: C=CCOC(=O)Cl.[H]/N=C(\NC(=O)OCC=C)c1ccc(N2CC(OC)=C(c3ccc(CCC(=O)OC)cc3)C2=O)cc1
• InChI: InChI=1S/C26H27N3O6.C4H5ClO2/c1-4-15-35-26(32)28-24(27)19-10-12-20(13-11-19)29-16-21(33-2)23(25(29)31)18-8-5-17(6-9-18)7-14-22(30)34-3;1-2-3-7-4(5)6/h4-6,8-13H,1,7,14-16H2,2-3H3,(H2,27,28,32);2H,1,3H2
• InChIKey: MXFBFAINLWDKFL-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 144.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.05
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 3-[4-[3-methoxy-5-oxo-1-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]-2H-pyrrol-4-yl]phenyl]propanoate;prop-2-enyl carbonochloridate (CID 173333564) is methyl 3-[4-[3-methoxy-5-oxo-1-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]-2H-pyrrol-4-yl]phenyl]propanoate;prop-2-enyl carbonochloridate.

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

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

What is the InChIKey of methyl 3-[4-[3-methoxy-5-oxo-1-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]-2H-pyrrol-4-yl]phenyl]propanoate;prop-2-enyl carbonochloridate?

The InChIKey is MXFBFAINLWDKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6.C4H5ClO2/c1-4-15-35-26(32)28-24(27)19-10-12-20(13-11-19)29-16-21(33-2)23(25(29)31)18-8-5-17(6-9-18)7-14-22(30)34-3;1-2-3-7-4(5)6/h4-6,8-13H,1,7,14-16H2,2-3H3,(H2,27,28,32);2H,1,3H2.

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

methyl 3-[4-[3-methoxy-5-oxo-1-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]-2H-pyrrol-4-yl]phenyl]propanoate;prop-2-enyl carbonochloridate has a molecular weight of 598.05 g/mol, XLogP of 4.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[3-methoxy-5-oxo-1-[4-(N-prop-2-enoxycarbonylcarbamimidoyl)phenyl]-2H-pyrrol-4-yl]phenyl]propanoate;prop-2-enyl carbonochloridate is sourced from PubChem (CID 173333564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).