2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid

C24H18N4O4 — CID 90700882

IUPAC2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid
SMILESO=C(O)C(=CC1=c2ccc([nH]2)=Cc2ccc([nH]2)C=c2ccc([nH]2)=Cc2ccc1[nH]2)C(=O)O
InChIInChI=1S/C24H18N4O4/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/h1-12,25-28H,(H,29,30)(H,31,32)
InChIKeyJZXSKPTZGROGBE-UHFFFAOYSA-N
MW426.43 g/mol
LogP0.09
Rot. Bonds3

About 2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid

2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid (PubChem CID 90700882) has the molecular formula C24H18N4O4 and a molecular weight of 426.43 g/mol. Its IUPAC name is 2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid.

Molecular Properties

Compound Name2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid
PubChem CID90700882
Molecular FormulaC24H18N4O4
Molecular Weight426.43 g/mol
Exact Mass426.13
IUPAC Name2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid
SMILESO=C(O)C(=CC1=c2ccc([nH]2)=Cc2ccc([nH]2)C=c2ccc([nH]2)=Cc2ccc1[nH]2)C(=O)O
InChIInChI=1S/C24H18N4O4/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/h1-12,25-28H,(H,29,30)(H,31,32)
InChIKeyJZXSKPTZGROGBE-UHFFFAOYSA-N
XLogP0.09
TPSA137.76 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

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

2,3,4,5,6-pentafluoro-N-(21,22,23,24-tetrahydroporphyrin-5-yl)benzamide
CID 91574748
2-(21,22,23,24-tetrahydroporphyrin-5-yl)benzoic acid
CID 91223225
mercury;21,22,23,24-tetrahydroporphyrin
CID 158242676
5-[10-(3-hydroxy-4-nitrophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]-2-nitrophenol
CID 54545974
4-[15-(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]benzaldehyde
CID 91151416
5,10-bis(1H-imidazol-2-yl)-21,22,23,24-tetrahydroporphyrin
CID 91447595
5,10,15-tris(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin
CID 91607020
5,21-dihydroxy-23,24-dihydro-22H-porphyrin-2,3-dione;gold
CID 174692128
4-[10-(4-hydroxy-3-nitrophenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]-2-nitrophenol;hydrochloride
CID 172781055
tert-butyl N-[4-[10,20-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]carbamate
CID 90687233
2-[(2,4-dihydroxyphenyl)methylidene]propanedioic acid
CID 45093805
2-(10,20-diphenyl-21,22,23,24-tetrahydroporphyrin-5-yl)ethynyl-trimethylsilane
CID 57249798

Frequently Asked Questions

What is the IUPAC name of 2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid?
The IUPAC name of 2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid (CID 90700882) is 2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid.
What is the SMILES notation for 2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid?
The canonical SMILES for 2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid is O=C(O)C(=CC1=c2ccc([nH]2)=Cc2ccc([nH]2)C=c2ccc([nH]2)=Cc2ccc1[nH]2)C(=O)O.
What is the InChIKey of 2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid?
The InChIKey is JZXSKPTZGROGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O4/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/h1-12,25-28H,(H,29,30)(H,31,32).
What are the key properties of 2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid?
2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid has a molecular weight of 426.43 g/mol, XLogP of 0.09, 3 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(21,22,23,24-tetrahydroporphyrin-5-ylmethylidene)propanedioic acid is sourced from PubChem (CID 90700882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).