methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate

C42H42N4O4 — CID 10699601

About methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate

methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate (PubChem CID 10699601) has the molecular formula C42H42N4O4 and a molecular weight of 666.82 g/mol. Its IUPAC name is methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 10699601
• Molecular Formula: C42H42N4O4
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.32
• IUPAC Name: methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate
• SMILES: C=CC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccccc2)C(C)=C4C=C)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C
• InChI: InChI=1S/C42H42N4O4/c1-9-28-25(5)41-40(27-14-12-11-13-15-27)42-26(6)29(10-2)35(46-42)21-33-24(4)31(17-19-39(48)50-8)37(44-33)22-36-30(16-18-38(47)49-7)23(3)32(43-36)20-34(28)45-41/h9-15,20-22,43-44H,1-2,16-19H2,3-8H3/b32-20-,33-21-,34-20-,35-21-,36-22-,37-22-,41-40-,42-40-
• InChIKey: DECZXWRDSXLZAK-JVLGAOPZSA-N
• XLogP: 9.04
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate (CID 10699601) is methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate is C=CC1=C(C)c2nc1cc1[nH]c(cc3[nH]c(cc4nc(c2-c2ccccc2)C(C)=C4C=C)c(C)c3CCC(=O)OC)c(CCC(=O)OC)c1C.

What is the InChIKey of methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate?

The InChIKey is DECZXWRDSXLZAK-JVLGAOPZSA-N. The full InChI is InChI=1S/C42H42N4O4/c1-9-28-25(5)41-40(27-14-12-11-13-15-27)42-26(6)29(10-2)35(46-42)21-33-24(4)31(17-19-39(48)50-8)37(44-33)22-36-30(16-18-38(47)49-7)23(3)32(43-36)20-34(28)45-41/h9-15,20-22,43-44H,1-2,16-19H2,3-8H3/b32-20-,33-21-,34-20-,35-21-,36-22-,37-22-,41-40-,42-40-.

What are the key properties of methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate?

methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate has a molecular weight of 666.82 g/mol, XLogP of 9.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[7,13-bis(ethenyl)-18-(3-methoxy-3-oxopropyl)-3,8,12,17-tetramethyl-10-phenyl-21,24-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 10699601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).