methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate

C38H42N4O8 — CID 177458242

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

methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate (PubChem CID 177458242) has the molecular formula C38H42N4O8 and a molecular weight of 682.77 g/mol. Its IUPAC name is methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate
• PubChem CID: 177458242
• Molecular Formula: C38H42N4O8
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.30
• IUPAC Name: methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate
• SMILES: COC(=O)CCC1=C(CC(=O)OC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)C(C)=C4C)c(C)c3C
• InChI: InChI=1S/C38H42N4O8/c1-19-21(3)29-16-33-25(13-37(45)49-7)23(9-11-35(43)47-5)31(41-33)18-32-24(10-12-36(44)48-6)26(14-38(46)50-8)34(42-32)17-30-22(4)20(2)28(40-30)15-27(19)39-29/h15-18,39,42H,9-14H2,1-8H3/b27-15-,28-15-,29-16-,30-17-,31-18-,32-18-,33-16-,34-17-
• InChIKey: UXJCIKFLEUJABH-CRTOKUQMSA-N
• XLogP: 6.13
• TPSA: 162.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate (CID 177458242) is methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate.

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

The canonical SMILES for methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate is COC(=O)CCC1=C(CC(=O)OC)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)OC)c5CC(=O)OC)C(C)=C4C)c(C)c3C.

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

The InChIKey is UXJCIKFLEUJABH-CRTOKUQMSA-N. The full InChI is InChI=1S/C38H42N4O8/c1-19-21(3)29-16-33-25(13-37(45)49-7)23(9-11-35(43)47-5)31(41-33)18-32-24(10-12-36(44)48-6)26(14-38(46)50-8)34(42-32)17-30-22(4)20(2)28(40-30)15-27(19)39-29/h15-18,39,42H,9-14H2,1-8H3/b27-15-,28-15-,29-16-,30-17-,31-18-,32-18-,33-16-,34-17-.

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

methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate has a molecular weight of 682.77 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3,17-bis(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-7,8,12,13-tetramethyl-22,24-dihydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 177458242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).