CID 57362880

C19H23FeNO6 — CID 57362880

IUPAC—
SMILESCOC1=CC(c2c(N)c(OC)c(C)c(OC)c2OC(C)=O)CC=C1.[C]=O.[Fe]
InChIInChI=1S/C18H23NO5.CO.Fe/c1-10-16(22-4)15(19)14(12-7-6-8-13(9-12)21-3)18(17(10)23-5)24-11(2)20;1-2;/h6,8-9,12H,7,19H2,1-5H3;;
InChIKeyDEAMECXPPDORHX-UHFFFAOYSA-N
MW417.24 g/mol
LogP2.69
Rot. Bonds5

About CID 57362880

CID 57362880 (PubChem CID 57362880) has the molecular formula C19H23FeNO6 and a molecular weight of 417.24 g/mol.

Molecular Properties

Compound NameCID 57362880
PubChem CID57362880
Molecular FormulaC19H23FeNO6
Molecular Weight417.24 g/mol
Exact Mass417.09
IUPAC Name—
SMILESCOC1=CC(c2c(N)c(OC)c(C)c(OC)c2OC(C)=O)CC=C1.[C]=O.[Fe]
InChIInChI=1S/C18H23NO5.CO.Fe/c1-10-16(22-4)15(19)14(12-7-6-8-13(9-12)21-3)18(17(10)23-5)24-11(2)20;1-2;/h6,8-9,12H,7,19H2,1-5H3;;
InChIKeyDEAMECXPPDORHX-UHFFFAOYSA-N
XLogP2.69
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.24
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57362880?
The IUPAC name of CID 57362880 (CID 57362880) is not available.
What is the SMILES notation for CID 57362880?
The canonical SMILES for CID 57362880 is COC1=CC(c2c(N)c(OC)c(C)c(OC)c2OC(C)=O)CC=C1.[C]=O.[Fe].
What is the InChIKey of CID 57362880?
The InChIKey is DEAMECXPPDORHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5.CO.Fe/c1-10-16(22-4)15(19)14(12-7-6-8-13(9-12)21-3)18(17(10)23-5)24-11(2)20;1-2;/h6,8-9,12H,7,19H2,1-5H3;;.
What are the key properties of CID 57362880?
CID 57362880 has a molecular weight of 417.24 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57362880 is sourced from PubChem (CID 57362880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).