ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate

C42H38N4O4 — CID 102393326

IUPACethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate
SMILESCCOC(=O)CCc1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(CCC(=O)OCC)c3ccc([nH]3)c(-c3ccccc3)c3nc1C=C3)C=C2
InChIInChI=1S/C42H38N4O4/c1-3-49-39(47)25-15-29-31-17-21-35(43-31)41(27-11-7-5-8-12-27)37-23-19-33(45-37)30(16-26-40(48)50-4-2)34-20-24-38(46-34)42(28-13-9-6-10-14-28)36-22-18-32(29)44-36/h5-14,17-24,43-44H,3-4,15-16,25-26H2,1-2H3/b31-29-,32-29-,33-30-,34-30-,41-35-,41-37-,42-36-,42-38-
InChIKeyKMTJMIYSSIDUNE-KVJQTXRJSA-N
MW662.79 g/mol
LogP8.98
Rot. Bonds10

About ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate

ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate (PubChem CID 102393326) has the molecular formula C42H38N4O4 and a molecular weight of 662.79 g/mol. Its IUPAC name is ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate
PubChem CID102393326
Molecular FormulaC42H38N4O4
Molecular Weight662.79 g/mol
Exact Mass662.29
IUPAC Nameethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate
SMILESCCOC(=O)CCc1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(CCC(=O)OCC)c3ccc([nH]3)c(-c3ccccc3)c3nc1C=C3)C=C2
InChIInChI=1S/C42H38N4O4/c1-3-49-39(47)25-15-29-31-17-21-35(43-31)41(27-11-7-5-8-12-27)37-23-19-33(45-37)30(16-26-40(48)50-4-2)34-20-24-38(46-34)42(28-13-9-6-10-14-28)36-22-18-32(29)44-36/h5-14,17-24,43-44H,3-4,15-16,25-26H2,1-2H3/b31-29-,32-29-,33-30-,34-30-,41-35-,41-37-,42-36-,42-38-
InChIKeyKMTJMIYSSIDUNE-KVJQTXRJSA-N
XLogP8.98
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate with MolForge

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Related Compounds

ethyl 2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)acetate
CID 136810706
ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate
CID 135858953
ethyl 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate
CID 136805897
ethyl 4-[4-(10,15,20-trinaphthalen-1-yl-21,23-dihydroporphyrin-5-yl)phenoxy]butanoate
CID 137254251
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate
CID 102371888
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136801785
ethyl 2-[2-[10,15,20-tris[1-(2-ethoxy-2-oxoethyl)pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]acetate
CID 135484195
CID 175208777
CID 175208777
zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135782729

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate?
The IUPAC name of ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate (CID 102393326) is ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate?
The canonical SMILES for ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate is CCOC(=O)CCc1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(CCC(=O)OCC)c3ccc([nH]3)c(-c3ccccc3)c3nc1C=C3)C=C2.
What is the InChIKey of ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate?
The InChIKey is KMTJMIYSSIDUNE-KVJQTXRJSA-N. The full InChI is InChI=1S/C42H38N4O4/c1-3-49-39(47)25-15-29-31-17-21-35(43-31)41(27-11-7-5-8-12-27)37-23-19-33(45-37)30(16-26-40(48)50-4-2)34-20-24-38(46-34)42(28-13-9-6-10-14-28)36-22-18-32(29)44-36/h5-14,17-24,43-44H,3-4,15-16,25-26H2,1-2H3/b31-29-,32-29-,33-30-,34-30-,41-35-,41-37-,42-36-,42-38-.
What are the key properties of ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate?
ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate has a molecular weight of 662.79 g/mol, XLogP of 8.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate is sourced from PubChem (CID 102393326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).