methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

C42H42N4O4 — CID 10604973

About methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate

methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (PubChem CID 10604973) has the molecular formula C42H42N4O4 and a molecular weight of 666.82 g/mol. Its IUPAC name is methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 10604973
• Molecular Formula: C42H42N4O4
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.32
• IUPAC Name: methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
• SMILES: C=Cc1ccc(/C=C/c2c(C)c3cc4cc(C)c(cc5nc(cc6nc(cc2[nH]3)C(C)=C6CCC(=O)OC)C(CCC(=O)OC)=C5C)[nH]4)cc1
• InChI: InChI=1S/C42H42N4O4/c1-8-28-9-11-29(12-10-28)13-14-31-25(3)35-20-30-19-24(2)34(43-30)21-36-26(4)32(15-17-41(47)49-6)39(45-36)23-40-33(16-18-42(48)50-7)27(5)37(46-40)22-38(31)44-35/h8-14,19-23,43-44H,1,15-18H2,2-7H3/b14-13+,30-20-,34-21-,35-20-,36-21-,37-22-,38-22-,39-23-,40-23-
• InChIKey: ZCXNJRSPLVELDS-QLOJEAGCSA-N
• XLogP: 9.51
• 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	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate (CID 10604973) is methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is C=Cc1ccc(/C=C/c2c(C)c3cc4cc(C)c(cc5nc(cc6nc(cc2[nH]3)C(C)=C6CCC(=O)OC)C(CCC(=O)OC)=C5C)[nH]4)cc1.

What is the InChIKey of methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

The InChIKey is ZCXNJRSPLVELDS-QLOJEAGCSA-N. The full InChI is InChI=1S/C42H42N4O4/c1-8-28-9-11-29(12-10-28)13-14-31-25(3)35-20-30-19-24(2)34(43-30)21-36-26(4)32(15-17-41(47)49-6)39(45-36)23-40-33(16-18-42(48)50-7)27(5)37(46-40)22-38(31)44-35/h8-14,19-23,43-44H,1,15-18H2,2-7H3/b14-13+,30-20-,34-21-,35-20-,36-21-,37-22-,38-22-,39-23-,40-23-.

What are the key properties of methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate?

methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate has a molecular weight of 666.82 g/mol, XLogP of 9.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[7-[(E)-2-(4-ethenylphenyl)ethenyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 10604973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).