methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

C39H43N5O4 — CID 11169988

About methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (PubChem CID 11169988) has the molecular formula C39H43N5O4 and a molecular weight of 645.80 g/mol. Its IUPAC name is methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 11169988
• Molecular Formula: C39H43N5O4
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.33
• IUPAC Name: methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
• SMILES: CCc1c(C)c2cc3[nH]c(cc4nc(c(/C=C/C#N)c5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3CC
• InChI: InChI=1S/C39H43N5O4/c1-9-25-21(3)30-18-32-23(5)27(13-15-36(45)47-7)38(43-32)29(12-11-17-40)39-28(14-16-37(46)48-8)24(6)33(44-39)20-35-26(10-2)22(4)31(42-35)19-34(25)41-30/h11-12,18-20,41-42H,9-10,13-16H2,1-8H3/b12-11+,30-18-,31-19-,32-18-,33-20-,34-19-,35-20-,38-29-,39-29-
• InChIKey: NYPYXPVFSLREGQ-OBKQCWSJSA-N
• XLogP: 8.36
• TPSA: 133.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (CID 11169988) is methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is CCc1c(C)c2cc3[nH]c(cc4nc(c(/C=C/C#N)c5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3CC.

What is the InChIKey of methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

The InChIKey is NYPYXPVFSLREGQ-OBKQCWSJSA-N. The full InChI is InChI=1S/C39H43N5O4/c1-9-25-21(3)30-18-32-23(5)27(13-15-36(45)47-7)38(43-32)29(12-11-17-40)39-28(14-16-37(46)48-8)24(6)33(44-39)20-35-26(10-2)22(4)31(42-35)19-34(25)41-30/h11-12,18-20,41-42H,9-10,13-16H2,1-8H3/b12-11+,30-18-,31-19-,32-18-,33-20-,34-19-,35-20-,38-29-,39-29-.

What are the key properties of methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate has a molecular weight of 645.80 g/mol, XLogP of 8.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[20-[(E)-2-cyanoethenyl]-8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 11169988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).