CID 11531699

C22H19FeN3O2+2 — CID 11531699

IUPAC—
SMILESCOc1ccc(C(=O)/C(=C\[C]2[CH][CH][CH][CH]2)n2cncn2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H14N3O2.C5H5.Fe/c1-22-15-8-6-14(7-9-15)17(21)16(20-12-18-11-19-20)10-13-4-2-3-5-13;1-2-4-5-3-1;/h2-12H,1H3;1-5H;/q;;+2/b16-10+;;
InChIKeyDHGWRKLLTGHORD-CNSDMJOKSA-N
MW413.26 g/mol
LogP3.43
Rot. Bonds5

About CID 11531699

CID 11531699 (PubChem CID 11531699) has the molecular formula C22H19FeN3O2+2 and a molecular weight of 413.26 g/mol.

Molecular Properties

Compound NameCID 11531699
PubChem CID11531699
Molecular FormulaC22H19FeN3O2+2
Molecular Weight413.26 g/mol
Exact Mass413.08
IUPAC Name—
SMILESCOc1ccc(C(=O)/C(=C\[C]2[CH][CH][CH][CH]2)n2cncn2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H14N3O2.C5H5.Fe/c1-22-15-8-6-14(7-9-15)17(21)16(20-12-18-11-19-20)10-13-4-2-3-5-13;1-2-4-5-3-1;/h2-12H,1H3;1-5H;/q;;+2/b16-10+;;
InChIKeyDHGWRKLLTGHORD-CNSDMJOKSA-N
XLogP3.43
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 141189353
(Z)-1-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
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CID 6519053
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CID 15396688
1-(2-ethyl-5-methyl-1,3-dioxan-5-yl)-3-(4-methoxyphenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
CID 54275673
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CID 141389546
4-methoxy-4-methyl-1-thiophen-2-yl-2-(1,2,4-triazol-1-yl)pent-1-en-3-one
CID 54291553
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 18126088
N-benzyl-N-(4-methoxyphenyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of CID 11531699?
The IUPAC name of CID 11531699 (CID 11531699) is not available.
What is the SMILES notation for CID 11531699?
The canonical SMILES for CID 11531699 is COc1ccc(C(=O)/C(=C\[C]2[CH][CH][CH][CH]2)n2cncn2)cc1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11531699?
The InChIKey is DHGWRKLLTGHORD-CNSDMJOKSA-N. The full InChI is InChI=1S/C17H14N3O2.C5H5.Fe/c1-22-15-8-6-14(7-9-15)17(21)16(20-12-18-11-19-20)10-13-4-2-3-5-13;1-2-4-5-3-1;/h2-12H,1H3;1-5H;/q;;+2/b16-10+;;.
What are the key properties of CID 11531699?
CID 11531699 has a molecular weight of 413.26 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11531699 is sourced from PubChem (CID 11531699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).