methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate

C36H40N4O5 — CID 135547564

About methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate

methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate (PubChem CID 135547564) has the molecular formula C36H40N4O5 and a molecular weight of 608.74 g/mol. Its IUPAC name is methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
• PubChem CID: 135547564
• Molecular Formula: C36H40N4O5
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.30
• IUPAC Name: methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=N/C(=C\c4[nH]c(/c(=C(/C)O)c4C)=C\2)C(C)=C3CCC(=O)OC)C(CCC(=O)OC)=C1C
• InChI: InChI=1S/C36H40N4O5/c1-9-23-18(2)28-16-33-36(22(6)41)21(5)29(40-33)14-26-19(3)24(10-12-34(42)44-7)31(38-26)17-32-25(11-13-35(43)45-8)20(4)27(39-32)15-30(23)37-28/h14-17,40-41H,9-13H2,1-8H3/b26-14-,30-15-,32-17-,33-16-,36-22-
• InChIKey: XJEUVXUQVUBZFV-VKXUOURGSA-N
• XLogP: 5.54
• TPSA: 125.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate (CID 135547564) is methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate is CCC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=N/C(=C\c4[nH]c(/c(=C(/C)O)c4C)=C\2)C(C)=C3CCC(=O)OC)C(CCC(=O)OC)=C1C.

What is the InChIKey of methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

The InChIKey is XJEUVXUQVUBZFV-VKXUOURGSA-N. The full InChI is InChI=1S/C36H40N4O5/c1-9-23-18(2)28-16-33-36(22(6)41)21(5)29(40-33)14-26-19(3)24(10-12-34(42)44-7)31(38-26)17-32-25(11-13-35(43)45-8)20(4)27(39-32)15-30(23)37-28/h14-17,40-41H,9-13H2,1-8H3/b26-14-,30-15-,32-17-,33-16-,36-22-.

What are the key properties of methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate?

methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate has a molecular weight of 608.74 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(8Z)-13-ethyl-8-(1-hydroxyethylidene)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22H-porphyrin-2-yl]propanoate is sourced from PubChem (CID 135547564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).