2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate

C51H38N4O4 — CID 135962702

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C51H38N4O4/c1-32(2)50(56)58-30-31-59-51(57)37-20-18-36(19-21-37)49-44-28-26-42(54-44)47(34-14-8-4-9-15-34)40-24-22-38(52-40)46(33-12-6-3-7-13-33)39-23-25-41(53-39)48(35-16-10-5-11-17-35)43-27-29-45(49)55-43/h3-29,52,55H,1,30-31H2,2H3/b46-38-,46-39-,47-40-,47-42-,48-41-,48-43-,49-44-,49-45-
InChIKeyKDMWZOKUMRGPIF-VUXQGAMNSA-N
MW770.89 g/mol
LogP11.60
Rot. Bonds9

About 2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate

2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate (PubChem CID 135962702) has the molecular formula C51H38N4O4 and a molecular weight of 770.89 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate
PubChem CID135962702
Molecular FormulaC51H38N4O4
Molecular Weight770.89 g/mol
Exact Mass770.29
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C51H38N4O4/c1-32(2)50(56)58-30-31-59-51(57)37-20-18-36(19-21-37)49-44-28-26-42(54-44)47(34-14-8-4-9-15-34)40-24-22-38(52-40)46(33-12-6-3-7-13-33)39-23-25-41(53-39)48(35-16-10-5-11-17-35)43-27-29-45(49)55-43/h3-29,52,55H,1,30-31H2,2H3/b46-38-,46-39-,47-40-,47-42-,48-41-,48-43-,49-44-,49-45-
InChIKeyKDMWZOKUMRGPIF-VUXQGAMNSA-N
XLogP11.60
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.89
LogP ≤ 511.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate (CID 135962702) is 2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate is C=C(C)C(=O)OCCOC(=O)c1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate?
The InChIKey is KDMWZOKUMRGPIF-VUXQGAMNSA-N. The full InChI is InChI=1S/C51H38N4O4/c1-32(2)50(56)58-30-31-59-51(57)37-20-18-36(19-21-37)49-44-28-26-42(54-44)47(34-14-8-4-9-15-34)40-24-22-38(52-40)46(33-12-6-3-7-13-33)39-23-25-41(53-39)48(35-16-10-5-11-17-35)43-27-29-45(49)55-43/h3-29,52,55H,1,30-31H2,2H3/b46-38-,46-39-,47-40-,47-42-,48-41-,48-43-,49-44-,49-45-.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate has a molecular weight of 770.89 g/mol, XLogP of 11.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate is sourced from PubChem (CID 135962702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).