iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate

C32H32FeN4O4 — CID 171040619

IUPACiron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
SMILESCOC(=O)CCC1=C(C)c2cc3cc(C)c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OC)c5C)C(C)=C4)[n-]3.[Fe+2]
InChIInChI=1S/C32H32N4O4.Fe/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22;/h11-16H,7-10H2,1-6H3;/q-2;+2/b21-13-,22-14-,25-13-,26-15-,27-14-,28-15-,29-16-,30-16-;
InChIKeyVYAKARKUBPDTGM-UQNLBECZSA-N
MW592.48 g/mol
LogP5.74
Rot. Bonds6

About iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate

iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate (PubChem CID 171040619) has the molecular formula C32H32FeN4O4 and a molecular weight of 592.48 g/mol. Its IUPAC name is iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate.

Molecular Properties

Compound Nameiron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
PubChem CID171040619
Molecular FormulaC32H32FeN4O4
Molecular Weight592.48 g/mol
Exact Mass592.18
IUPAC Nameiron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
SMILESCOC(=O)CCC1=C(C)c2cc3cc(C)c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OC)c5C)C(C)=C4)[n-]3.[Fe+2]
InChIInChI=1S/C32H32N4O4.Fe/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22;/h11-16H,7-10H2,1-6H3;/q-2;+2/b21-13-,22-14-,25-13-,26-15-,27-14-,28-15-,29-16-,30-16-;
InChIKeyVYAKARKUBPDTGM-UQNLBECZSA-N
XLogP5.74
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?
The IUPAC name of iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate (CID 171040619) is iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate.
What is the SMILES notation for iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?
The canonical SMILES for iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate is COC(=O)CCC1=C(C)c2cc3cc(C)c(cc4nc(cc5[n-]c(cc1n2)c(CCC(=O)OC)c5C)C(C)=C4)[n-]3.[Fe+2].
What is the InChIKey of iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?
The InChIKey is VYAKARKUBPDTGM-UQNLBECZSA-N. The full InChI is InChI=1S/C32H32N4O4.Fe/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22;/h11-16H,7-10H2,1-6H3;/q-2;+2/b21-13-,22-14-,25-13-,26-15-,27-14-,28-15-,29-16-,30-16-;.
What are the key properties of iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate?
iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate has a molecular weight of 592.48 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate is sourced from PubChem (CID 171040619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).