methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate

C37H42N4O5 — CID 135405154

About methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate

methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate (PubChem CID 135405154) has the molecular formula C37H42N4O5 and a molecular weight of 622.77 g/mol. Its IUPAC name is methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
• PubChem CID: 135405154
• Molecular Formula: C37H42N4O5
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.32
• IUPAC Name: methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
• SMILES: CCC1=C(C)/C2=C/c3[nH]c(c(C)c3CC)/C=C3\N=C(C(=CO)C4=N/C(=C\C1=N2)C(C)=C4CCC(=O)OC)C(CCC(=O)OC)=C3C
• InChI: InChI=1S/C37H42N4O5/c1-9-23-19(3)28-15-30-21(5)25(11-13-34(43)45-7)36(40-30)27(18-42)37-26(12-14-35(44)46-8)22(6)31(41-37)17-33-24(10-2)20(4)29(39-33)16-32(23)38-28/h15-18,38,42H,9-14H2,1-8H3/b27-18?,29-16-,30-15-,31-17-
• InChIKey: ZECOHBQEENUJDD-YNSDEKMOSA-N
• XLogP: 7.54
• TPSA: 125.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate (CID 135405154) is methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate.

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

The canonical SMILES for methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate is CCC1=C(C)/C2=C/c3[nH]c(c(C)c3CC)/C=C3\N=C(C(=CO)C4=N/C(=C\C1=N2)C(C)=C4CCC(=O)OC)C(CCC(=O)OC)=C3C.

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

The InChIKey is ZECOHBQEENUJDD-YNSDEKMOSA-N. The full InChI is InChI=1S/C37H42N4O5/c1-9-23-19(3)28-15-30-21(5)25(11-13-34(43)45-7)36(40-30)27(18-42)37-26(12-14-35(44)46-8)22(6)31(41-37)17-33-24(10-2)20(4)29(39-33)16-32(23)38-28/h15-18,38,42H,9-14H2,1-8H3/b27-18?,29-16-,30-15-,31-17-.

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

methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate has a molecular weight of 622.77 g/mol, XLogP of 7.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[8,13-diethyl-20-(hydroxymethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 135405154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).