methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate

C38H28Br2N4O4 — CID 166637612

IUPACmethyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(-c2c3nc(c(Br)c4ccc([nH]4)c(-c4cccc(CC(=O)OC)c4)c4ccc([nH]4)c(Br)c4nc2C=C4)C=C3)c1
InChIInChI=1S/C38H28Br2N4O4/c1-47-33(45)19-21-5-3-7-23(17-21)35-25-9-13-29(41-25)37(39)31-15-11-27(43-31)36(24-8-4-6-22(18-24)20-34(46)48-2)28-12-16-32(44-28)38(40)30-14-10-26(35)42-30/h3-18,41-42H,19-20H2,1-2H3/b35-25-,35-26-,36-27-,36-28-,37-29+,37-31+,38-30+,38-32+
InChIKeyJDIOPEWDIMCGIN-JEZPTFHGSA-N
MW764.47 g/mol
LogP8.95
Rot. Bonds6

About methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate

methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate (PubChem CID 166637612) has the molecular formula C38H28Br2N4O4 and a molecular weight of 764.47 g/mol. Its IUPAC name is methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate
PubChem CID166637612
Molecular FormulaC38H28Br2N4O4
Molecular Weight764.47 g/mol
Exact Mass762.05
IUPAC Namemethyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(-c2c3nc(c(Br)c4ccc([nH]4)c(-c4cccc(CC(=O)OC)c4)c4ccc([nH]4)c(Br)c4nc2C=C4)C=C3)c1
InChIInChI=1S/C38H28Br2N4O4/c1-47-33(45)19-21-5-3-7-23(17-21)35-25-9-13-29(41-25)37(39)31-15-11-27(43-31)36(24-8-4-6-22(18-24)20-34(46)48-2)28-12-16-32(44-28)38(40)30-14-10-26(35)42-30/h3-18,41-42H,19-20H2,1-2H3/b35-25-,35-26-,36-27-,36-28-,37-29+,37-31+,38-30+,38-32+
InChIKeyJDIOPEWDIMCGIN-JEZPTFHGSA-N
XLogP8.95
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.47
LogP ≤ 58.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate with MolForge

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Related Compounds

manganese(3+);tris(2-[5,10,15,20-tetrakis[3-(2-methoxy-2-oxoethyl)phenyl]-21,23-dihydroporphyrin-2-yl]acetate)
CID 173327849
1-[3-[10,20-dibromo-15-[3-(1,1-dihydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethane-1,1-diol
CID 162517667
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
CID 25228038
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
methyl 4-[10,20-dibromo-15-(4-nitrophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135445297
5-bromo-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 135545252
15-bromo-10,20-bis(3-methylphenyl)-21,22-dihydroporphyrin
CID 177413008
5-bromo-10,20-bis(2,3,4,5,6-pentafluorophenyl)-15-phenyl-21,23-dihydroporphyrin
CID 136777623
methyl 2-[3-(22,23-dihydroporphyrin-2-yl)phenyl]acetate
CID 172818761
methyl 2-(3-thiophen-3-ylphenyl)acetate
CID 141177375
dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate
CID 135443521

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate (CID 166637612) is methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate is COC(=O)Cc1cccc(-c2c3nc(c(Br)c4ccc([nH]4)c(-c4cccc(CC(=O)OC)c4)c4ccc([nH]4)c(Br)c4nc2C=C4)C=C3)c1.
What is the InChIKey of methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate?
The InChIKey is JDIOPEWDIMCGIN-JEZPTFHGSA-N. The full InChI is InChI=1S/C38H28Br2N4O4/c1-47-33(45)19-21-5-3-7-23(17-21)35-25-9-13-29(41-25)37(39)31-15-11-27(43-31)36(24-8-4-6-22(18-24)20-34(46)48-2)28-12-16-32(44-28)38(40)30-14-10-26(35)42-30/h3-18,41-42H,19-20H2,1-2H3/b35-25-,35-26-,36-27-,36-28-,37-29+,37-31+,38-30+,38-32+.
What are the key properties of methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate?
methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate has a molecular weight of 764.47 g/mol, XLogP of 8.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[10,20-dibromo-15-[3-(2-methoxy-2-oxoethyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]acetate is sourced from PubChem (CID 166637612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).