methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate

C41H43N5O6 — CID 10580588

About methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate

methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate (PubChem CID 10580588) has the molecular formula C41H43N5O6 and a molecular weight of 701.82 g/mol. Its IUPAC name is methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 10580588
• Molecular Formula: C41H43N5O6
• Molecular Weight: 701.82 g/mol
• Exact Mass: 701.32
• IUPAC Name: methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate
• SMILES: CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)Oc1ccccc1[N+](=O)[O-])C(CCC(=O)OC)=C4C)c(C)c3CC
• InChI: InChI=1S/C41H43N5O6/c1-8-26-22(3)30-18-31-24(5)28(14-16-40(47)51-7)36(44-31)21-37-29(15-17-41(48)52-39-13-11-10-12-38(39)46(49)50)25(6)33(45-37)20-35-27(9-2)23(4)32(43-35)19-34(26)42-30/h10-13,18-21,42-43H,8-9,14-17H2,1-7H3/b30-18-,31-18-,32-19-,33-20-,34-19-,35-20-,36-21-,37-21-
• InChIKey: WAAYRTZMJWIFDY-XLSCQNIZSA-N
• XLogP: 9.17
• TPSA: 153.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.82
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate?

The IUPAC name of methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate (CID 10580588) is methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate.

What is the SMILES notation for methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate?

The canonical SMILES for methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate is CCc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)Oc1ccccc1[N+](=O)[O-])C(CCC(=O)OC)=C4C)c(C)c3CC.

What is the InChIKey of methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate?

The InChIKey is WAAYRTZMJWIFDY-XLSCQNIZSA-N. The full InChI is InChI=1S/C41H43N5O6/c1-8-26-22(3)30-18-31-24(5)28(14-16-40(47)51-7)36(44-31)21-37-29(15-17-41(48)52-39-13-11-10-12-38(39)46(49)50)25(6)33(45-37)20-35-27(9-2)23(4)32(43-35)19-34(26)42-30/h10-13,18-21,42-43H,8-9,14-17H2,1-7H3/b30-18-,31-18-,32-19-,33-20-,34-19-,35-20-,36-21-,37-21-.

What are the key properties of methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate?

methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate has a molecular weight of 701.82 g/mol, XLogP of 9.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[8,13-diethyl-3,7,12,17-tetramethyl-18-[3-(2-nitrophenoxy)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 10580588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).