diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate

C33H28N4O6 — CID 137081848

IUPACdiethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate
SMILESCCOC(=O)c1c2nc(c3ccc([nH]3)c(C(=O)OCC)c3ccc([nH]3)c(-c3ccc(C(=O)OC)cc3)c3ccc1[nH]3)C=C2
InChIInChI=1S/C33H28N4O6/c1-4-42-32(39)29-24-12-10-20(34-24)21-11-13-25(35-21)30(33(40)43-5-2)27-17-15-23(37-27)28(22-14-16-26(29)36-22)18-6-8-19(9-7-18)31(38)41-3/h6-17,34,36-37H,4-5H2,1-3H3/b21-20-,28-22-,28-23-,29-24+,29-26+,30-25+,30-27+
InChIKeyGGHKHQNEUPCXSS-GCMUTNQRSA-N
MW576.61 g/mol
LogP6.50
Rot. Bonds6

About diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate

diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate (PubChem CID 137081848) has the molecular formula C33H28N4O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate.

Molecular Properties

Compound Namediethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate
PubChem CID137081848
Molecular FormulaC33H28N4O6
Molecular Weight576.61 g/mol
Exact Mass576.20
IUPAC Namediethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate
SMILESCCOC(=O)c1c2nc(c3ccc([nH]3)c(C(=O)OCC)c3ccc([nH]3)c(-c3ccc(C(=O)OC)cc3)c3ccc1[nH]3)C=C2
InChIInChI=1S/C33H28N4O6/c1-4-42-32(39)29-24-12-10-20(34-24)21-11-13-25(35-21)30(33(40)43-5-2)27-17-15-23(37-27)28(22-14-16-26(29)36-22)18-6-8-19(9-7-18)31(38)41-3/h6-17,34,36-37H,4-5H2,1-3H3/b21-20-,28-22-,28-23-,29-24+,29-26+,30-25+,30-27+
InChIKeyGGHKHQNEUPCXSS-GCMUTNQRSA-N
XLogP6.50
TPSA139.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136801785
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066
methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 177459677
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(1H-indol-6-yl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 154583991
diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate
CID 102371888
methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136726294
methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate
CID 135545256
ethyl 4-[10,20-bis(4-ethoxycarbonylphenyl)-15-(2-pyridin-2-yl-4-pyridinyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136864019
methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135427018
methyl 4-[10,20-bis(4-methoxyphenyl)-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135536094

Frequently Asked Questions

What is the IUPAC name of diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate?
The IUPAC name of diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate (CID 137081848) is diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate.
What is the SMILES notation for diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate?
The canonical SMILES for diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate is CCOC(=O)c1c2nc(c3ccc([nH]3)c(C(=O)OCC)c3ccc([nH]3)c(-c3ccc(C(=O)OC)cc3)c3ccc1[nH]3)C=C2.
What is the InChIKey of diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate?
The InChIKey is GGHKHQNEUPCXSS-GCMUTNQRSA-N. The full InChI is InChI=1S/C33H28N4O6/c1-4-42-32(39)29-24-12-10-20(34-24)21-11-13-25(35-21)30(33(40)43-5-2)27-17-15-23(37-27)28(22-14-16-26(29)36-22)18-6-8-19(9-7-18)31(38)41-3/h6-17,34,36-37H,4-5H2,1-3H3/b21-20-,28-22-,28-23-,29-24+,29-26+,30-25+,30-27+.
What are the key properties of diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate?
diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate has a molecular weight of 576.61 g/mol, XLogP of 6.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 10-(4-methoxycarbonylphenyl)-22,23-dihydro-21H-corrin-5,15-dicarboxylate is sourced from PubChem (CID 137081848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).