methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate

C36H40N4O4 — CID 54011745

About methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate

methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 54011745) has the molecular formula C36H40N4O4 and a molecular weight of 592.74 g/mol. Its IUPAC name is methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
• PubChem CID: 54011745
• Molecular Formula: C36H40N4O4
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.30
• IUPAC Name: methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
• SMILES: C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(CCC(=O)OC)c1C)C=c1[nH]c(c(C=C)c1C)=Cc1[nH]c(c(CCC(=O)OC)c1C)C=2
• InChI: InChI=1S/C36H40N4O4/c1-9-23-19(3)27-17-33-26(12-14-36(42)44-8)22(6)30(40-33)16-32-24(10-2)20(4)28(38-32)18-34-25(11-13-35(41)43-7)21(5)29(39-34)15-31(23)37-27/h9-10,15-18,37-40H,1-2,11-14H2,3-8H3
• InChIKey: CXQCGWFXFXQDPK-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 115.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate (CID 54011745) is methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate is C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(CCC(=O)OC)c1C)C=c1[nH]c(c(C=C)c1C)=Cc1[nH]c(c(CCC(=O)OC)c1C)C=2.

What is the InChIKey of methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?

The InChIKey is CXQCGWFXFXQDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O4/c1-9-23-19(3)27-17-33-26(12-14-36(42)44-8)22(6)30(40-33)16-32-24(10-2)20(4)28(38-32)18-34-25(11-13-35(41)43-7)21(5)29(39-34)15-31(23)37-27/h9-10,15-18,37-40H,1-2,11-14H2,3-8H3.

What are the key properties of methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate?

methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 592.74 g/mol, XLogP of 3.36, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[7,17-bis(ethenyl)-12-(3-methoxy-3-oxopropyl)-3,8,13,18-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 54011745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).