ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate

C45H34N4O3 — CID 135858953

IUPACethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C(O)\C=C\c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C45H34N4O3/c1-2-52-42(51)28-32(50)18-19-33-34-20-22-36(46-34)43(29-12-6-3-7-13-29)38-24-26-40(48-38)45(31-16-10-5-11-17-31)41-27-25-39(49-41)44(30-14-8-4-9-15-30)37-23-21-35(33)47-37/h3-28,46,49-50H,2H2,1H3/b19-18+,32-28+,34-33-,35-33-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyFRWRFPMTIKMJCK-LUNGNMBOSA-N
MW678.79 g/mol
LogP10.67
Rot. Bonds7

About ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate

ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate (PubChem CID 135858953) has the molecular formula C45H34N4O3 and a molecular weight of 678.79 g/mol. Its IUPAC name is ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate
PubChem CID135858953
Molecular FormulaC45H34N4O3
Molecular Weight678.79 g/mol
Exact Mass678.26
IUPAC Nameethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate
SMILESCCOC(=O)/C=C(O)\C=C\c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C45H34N4O3/c1-2-52-42(51)28-32(50)18-19-33-34-20-22-36(46-34)43(29-12-6-3-7-13-29)38-24-26-40(48-38)45(31-16-10-5-11-17-31)41-27-25-39(49-41)44(30-14-8-4-9-15-30)37-23-21-35(33)47-37/h3-28,46,49-50H,2H2,1H3/b19-18+,32-28+,34-33-,35-33-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyFRWRFPMTIKMJCK-LUNGNMBOSA-N
XLogP10.67
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 510.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136863679
ethyl 3-[15-(3-ethoxy-3-oxopropyl)-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]propanoate
CID 102393326
10,20-bis(4-methylphenyl)-15-[(E)-3-oxobut-1-enyl]-21,23-dihydroporphyrin-5-carbaldehyde
CID 136754012
ethyl 2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)acetate
CID 136810706
methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate
CID 135424755
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
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 2-[(2-ethoxy-2-oxoethyl)-[2-oxo-2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)anilino]ethyl]amino]acetate
CID 136805897
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136801785
CID 175208777
CID 175208777
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate (CID 135858953) is ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate is CCOC(=O)/C=C(O)\C=C\c1c2nc(c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate?
The InChIKey is FRWRFPMTIKMJCK-LUNGNMBOSA-N. The full InChI is InChI=1S/C45H34N4O3/c1-2-52-42(51)28-32(50)18-19-33-34-20-22-36(46-34)43(29-12-6-3-7-13-29)38-24-26-40(48-38)45(31-16-10-5-11-17-31)41-27-25-39(49-41)44(30-14-8-4-9-15-30)37-23-21-35(33)47-37/h3-28,46,49-50H,2H2,1H3/b19-18+,32-28+,34-33-,35-33-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-.
What are the key properties of ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate?
ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate has a molecular weight of 678.79 g/mol, XLogP of 10.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3-hydroxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)penta-2,4-dienoate is sourced from PubChem (CID 135858953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).