2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid

C24H16N4O4 — CID 173483678

IUPAC2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid
SMILESO=C(O)C(=Cc1c2nc(cc3nc(cc4ccc(cc5ccc1[nH]5)[nH]4)C=C3)C=C2)C(=O)O
InChIInChI=1S/C24H16N4O4/c29-23(30)20(24(31)32)12-19-21-7-5-17(27-21)10-15-3-1-13(25-15)9-14-2-4-16(26-14)11-18-6-8-22(19)28-18/h1-12,25,27H,(H,29,30)(H,31,32)/b13-9-,14-9-,15-10-,16-11-,17-10-,18-11-,21-19-,22-19-
InChIKeyHTCLPQUETWXHLJ-UNVOZUGUSA-N
MW424.42 g/mol
LogP4.21
Rot. Bonds3

About 2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid

2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid (PubChem CID 173483678) has the molecular formula C24H16N4O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid.

Molecular Properties

Compound Name2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid
PubChem CID173483678
Molecular FormulaC24H16N4O4
Molecular Weight424.42 g/mol
Exact Mass424.12
IUPAC Name2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid
SMILESO=C(O)C(=Cc1c2nc(cc3nc(cc4ccc(cc5ccc1[nH]5)[nH]4)C=C3)C=C2)C(=O)O
InChIInChI=1S/C24H16N4O4/c29-23(30)20(24(31)32)12-19-21-7-5-17(27-21)10-15-3-1-13(25-15)9-14-2-4-16(26-14)11-18-6-8-22(19)28-18/h1-12,25,27H,(H,29,30)(H,31,32)/b13-9-,14-9-,15-10-,16-11-,17-10-,18-11-,21-19-,22-19-
InChIKeyHTCLPQUETWXHLJ-UNVOZUGUSA-N
XLogP4.21
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

10-iodo-21,22-dihydroporphyrin
CID 173057969
23,24-dihydro-21H-porphyrin-5-one
CID 66692742
23,24-dihydroporphyrin-5-carboxylic acid
CID 68520864
21,22-dihydroporphyrin;formic acid
CID 174388961
10-nitro-21,22-dihydroporphyrin
CID 173125682
copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid
CID 175295592
CID 175757831
CID 175757831
zinc 21,22-dihydroporphyrin
CID 21123910
10,20-diphenyl-21,23-dihydroporphyrin-5-carbaldehyde
CID 135415239
copper;10,20-diphenyl-21,22-dihydroporphyrin
CID 175704794
CID 88628527
CID 88628527
benzene;21,22-dihydroporphyrin;nickel;hydrate
CID 174957949

Frequently Asked Questions

What is the IUPAC name of 2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid?
The IUPAC name of 2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid (CID 173483678) is 2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid.
What is the SMILES notation for 2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid?
The canonical SMILES for 2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid is O=C(O)C(=Cc1c2nc(cc3nc(cc4ccc(cc5ccc1[nH]5)[nH]4)C=C3)C=C2)C(=O)O.
What is the InChIKey of 2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid?
The InChIKey is HTCLPQUETWXHLJ-UNVOZUGUSA-N. The full InChI is InChI=1S/C24H16N4O4/c29-23(30)20(24(31)32)12-19-21-7-5-17(27-21)10-15-3-1-13(25-15)9-14-2-4-16(26-14)11-18-6-8-22(19)28-18/h1-12,25,27H,(H,29,30)(H,31,32)/b13-9-,14-9-,15-10-,16-11-,17-10-,18-11-,21-19-,22-19-.
What are the key properties of 2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid?
2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid has a molecular weight of 424.42 g/mol, XLogP of 4.21, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(21,24-dihydroporphyrin-5-ylmethylidene)propanedioic acid is sourced from PubChem (CID 173483678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).