methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate

C46H46N4O4 — CID 10604910

About methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate

methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate (PubChem CID 10604910) has the molecular formula C46H46N4O4 and a molecular weight of 718.90 g/mol. Its IUPAC name is methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 10604910
• Molecular Formula: C46H46N4O4
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.35
• IUPAC Name: methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate
• SMILES: CCc1c(CC)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(CCC(=O)OC)=C5C)c(-c1ccccc1)c4-c1ccccc1)C(C)=C3CCC(=O)OC
• InChI: InChI=1S/C46H46N4O4/c1-7-31-32(8-2)38-26-40-34(20-22-44(52)54-6)28(4)36(48-40)24-42-46(30-17-13-10-14-18-30)45(29-15-11-9-12-16-29)41(50-42)23-35-27(3)33(19-21-43(51)53-5)39(47-35)25-37(31)49-38/h9-18,23-26,49-50H,7-8,19-22H2,1-6H3/b35-23-,36-24-,37-25-,38-26-,39-25-,40-26-,41-23-,42-24-
• InChIKey: WYTJSPCQMRZMRB-XHWZFZLZSA-N
• XLogP: 10.54
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate (CID 10604910) is methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate is CCc1c(CC)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(CCC(=O)OC)=C5C)c(-c1ccccc1)c4-c1ccccc1)C(C)=C3CCC(=O)OC.

What is the InChIKey of methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate?

The InChIKey is WYTJSPCQMRZMRB-XHWZFZLZSA-N. The full InChI is InChI=1S/C46H46N4O4/c1-7-31-32(8-2)38-26-40-34(20-22-44(52)54-6)28(4)36(48-40)24-42-46(30-17-13-10-14-18-30)45(29-15-11-9-12-16-29)41(50-42)23-35-27(3)33(19-21-43(51)53-5)39(47-35)25-37(31)49-38/h9-18,23-26,49-50H,7-8,19-22H2,1-6H3/b35-23-,36-24-,37-25-,38-26-,39-25-,40-26-,41-23-,42-24-.

What are the key properties of methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate?

methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate has a molecular weight of 718.90 g/mol, XLogP of 10.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[17,18-diethyl-13-(3-methoxy-3-oxopropyl)-3,12-dimethyl-7,8-diphenyl-22,24-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 10604910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).