ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate

C40H32N6O3 — CID 136727719

IUPACethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1c2nc(cc3ccc([nH]3)c(-c3cnn(Cc4ccc(OC)cc4)c3)c3nc(cc4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C40H32N6O3/c1-3-49-40(47)33-7-5-4-6-32(33)39-36-18-12-29(44-36)20-27-10-16-34(42-27)38(35-17-11-28(43-35)21-30-13-19-37(39)45-30)26-22-41-46(24-26)23-25-8-14-31(48-2)15-9-25/h4-22,24,42,45H,3,23H2,1-2H3/b27-20-,28-21-,29-20-,30-21-,38-34-,38-35-,39-36-,39-37-
InChIKeyVINTVOKHAQXFHT-MWYCPEBMSA-N
MW644.74 g/mol
LogP8.42
Rot. Bonds7

About ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate

ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 136727719) has the molecular formula C40H32N6O3 and a molecular weight of 644.74 g/mol. Its IUPAC name is ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID136727719
Molecular FormulaC40H32N6O3
Molecular Weight644.74 g/mol
Exact Mass644.25
IUPAC Nameethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1c2nc(cc3ccc([nH]3)c(-c3cnn(Cc4ccc(OC)cc4)c3)c3nc(cc4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C40H32N6O3/c1-3-49-40(47)33-7-5-4-6-32(33)39-36-18-12-29(44-36)20-27-10-16-34(42-27)38(35-17-11-28(43-35)21-30-13-19-37(39)45-30)26-22-41-46(24-26)23-25-8-14-31(48-2)15-9-25/h4-22,24,42,45H,3,23H2,1-2H3/b27-20-,28-21-,29-20-,30-21-,38-34-,38-35-,39-36-,39-37-
InChIKeyVINTVOKHAQXFHT-MWYCPEBMSA-N
XLogP8.42
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[10,20-dibromo-15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 136727718
ethyl 2-[15-(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136868307
ethyl 3-[10,20-bis(2-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 137274662
2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 175941388
diethyl 6-[10,15,20-tris[1,3-bis(ethoxycarbonyl)azulen-6-yl]-21,23-dihydroporphyrin-5-yl]azulene-1,3-dicarboxylate
CID 102371888
ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 66668814
4-[15-[4-(4-methoxyanilino)phenyl]-21,22-dihydroporphyrin-5-yl]-N-(4-methoxyphenyl)aniline
CID 10908866
5-(4-dodecoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 141095014
6-[[4-[15-[4-[[29,30-dihydroxy-20-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2,10,16,24-tetraoxo-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaen-6-yl]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]-29,30-dihydroxy-20-[2-(2-propoxyethoxy)ethyl]-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),11,13,15(30),25(29),26-hexaene-2,10,16,24-tetrone
CID 122450548
2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl]benzo[de]isoquinoline-1,3-dione
CID 136832857
5-(3,5-dimethoxyphenyl)-15-hexyl-21,22-dihydroporphyrin
CID 86056630
2-(10-phenyl-21,23-dihydroporphyrin-5-yl)aniline
CID 141332732

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate (CID 136727719) is ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate is CCOC(=O)c1ccccc1-c1c2nc(cc3ccc([nH]3)c(-c3cnn(Cc4ccc(OC)cc4)c3)c3nc(cc4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is VINTVOKHAQXFHT-MWYCPEBMSA-N. The full InChI is InChI=1S/C40H32N6O3/c1-3-49-40(47)33-7-5-4-6-32(33)39-36-18-12-29(44-36)20-27-10-16-34(42-27)38(35-17-11-28(43-35)21-30-13-19-37(39)45-30)26-22-41-46(24-26)23-25-8-14-31(48-2)15-9-25/h4-22,24,42,45H,3,23H2,1-2H3/b27-20-,28-21-,29-20-,30-21-,38-34-,38-35-,39-36-,39-37-.
What are the key properties of ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate?
ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 644.74 g/mol, XLogP of 8.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[15-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 136727719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).