methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate

C44H36N8O4 — CID 91020124

IUPACmethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3nccn3C)c3ccc([nH]3)C(c3ccc(C(=O)OC)cc3)=c3ccc([nH]3)=C(c3nccn3C)c3ccc2[nH]3)cc1
InChIInChI=1S/C44H36N8O4/c1-51-23-21-45-41(51)39-33-17-13-29(47-33)37(25-5-9-27(10-6-25)43(53)55-3)31-15-19-35(49-31)40(42-46-22-24-52(42)2)36-20-16-32(50-36)38(30-14-18-34(39)48-30)26-7-11-28(12-8-26)44(54)56-4/h5-24,47-50H,1-4H3
InChIKeyOODJHPPKWKDUCA-UHFFFAOYSA-N
MW740.82 g/mol
LogP3.34
Rot. Bonds6

About methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate

methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate (PubChem CID 91020124) has the molecular formula C44H36N8O4 and a molecular weight of 740.82 g/mol. Its IUPAC name is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
PubChem CID91020124
Molecular FormulaC44H36N8O4
Molecular Weight740.82 g/mol
Exact Mass740.29
IUPAC Namemethyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3nccn3C)c3ccc([nH]3)C(c3ccc(C(=O)OC)cc3)=c3ccc([nH]3)=C(c3nccn3C)c3ccc2[nH]3)cc1
InChIInChI=1S/C44H36N8O4/c1-51-23-21-45-41(51)39-33-17-13-29(47-33)37(25-5-9-27(10-6-25)43(53)55-3)31-15-19-35(49-31)40(42-46-22-24-52(42)2)36-20-16-32(50-36)38(30-14-18-34(39)48-30)26-7-11-28(12-8-26)44(54)56-4/h5-24,47-50H,1-4H3
InChIKeyOODJHPPKWKDUCA-UHFFFAOYSA-N
XLogP3.34
TPSA151.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500740.82
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate with MolForge

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Related Compounds

Methyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]-benzoate
CID 10133915
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-(1H-imidazol-5-ylmethyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10052319
methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(2-methyl-1H-imidazol-5-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
CID 10459724
4-(2-Phenyl-5-pyridin-4-yl-1H-imidazol-4-yl)-benzoic acid methyl ester
CID 10665884
methyl 4-[[[1-[5-(4-methylphenyl)-1H-imidazol-2-yl]cyclopentyl]amino]methyl]benzoate
CID 122186651
Ethyl 4-[4-(4-fluorophenyl)-5-(4-pyridyl)-1H-imidazol-2-yl]benzoate
CID 10134800
methyl 4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate
CID 71579538
US10865384, Example 2m
CID 118303558
US11352340, Example 32
CID 129315604
US10954241, Example 12
CID 132021472
Methyl 4-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]benzoate
CID 172437044
methyl 4-[4-[2-[(2R)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]benzoate
CID 86573196

Frequently Asked Questions

What is the IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate (CID 91020124) is methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(C2=c3ccc([nH]3)=C(c3nccn3C)c3ccc([nH]3)C(c3ccc(C(=O)OC)cc3)=c3ccc([nH]3)=C(c3nccn3C)c3ccc2[nH]3)cc1.
What is the InChIKey of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate?
The InChIKey is OODJHPPKWKDUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N8O4/c1-51-23-21-45-41(51)39-33-17-13-29(47-33)37(25-5-9-27(10-6-25)43(53)55-3)31-15-19-35(49-31)40(42-46-22-24-52(42)2)36-20-16-32(50-36)38(30-14-18-34(39)48-30)26-7-11-28(12-8-26)44(54)56-4/h5-24,47-50H,1-4H3.
What are the key properties of methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate?
methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate has a molecular weight of 740.82 g/mol, XLogP of 3.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[15-(4-methoxycarbonylphenyl)-10,20-bis(1-methylimidazol-2-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 91020124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).