(3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron

C20H21FeNO7 — CID 11812287

IUPAC(3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron
SMILESCOc1c(C)c(OC)c(OC(C)=O)c(C2C=CC=CC2)c1N.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C17H21NO4.3CO.Fe/c1-10-15(20-3)14(18)13(12-8-6-5-7-9-12)17(16(10)21-4)22-11(2)19;3*1-2;/h5-8,12H,9,18H2,1-4H3;;;;
InChIKeyQDQLWRXEUHJLAB-UHFFFAOYSA-N
MW443.23 g/mol
LogP3.00
Rot. Bonds4

About (3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron

(3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron (PubChem CID 11812287) has the molecular formula C20H21FeNO7 and a molecular weight of 443.23 g/mol. Its IUPAC name is (3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron.

Molecular Properties

Compound Name(3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron
PubChem CID11812287
Molecular FormulaC20H21FeNO7
Molecular Weight443.23 g/mol
Exact Mass443.07
IUPAC Name(3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron
SMILESCOc1c(C)c(OC)c(OC(C)=O)c(C2C=CC=CC2)c1N.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C17H21NO4.3CO.Fe/c1-10-15(20-3)14(18)13(12-8-6-5-7-9-12)17(16(10)21-4)22-11(2)19;3*1-2;/h5-8,12H,9,18H2,1-4H3;;;;
InChIKeyQDQLWRXEUHJLAB-UHFFFAOYSA-N
XLogP3.00
TPSA130.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-5-fluoro-7-methoxy-8-[2-(3,4,5-trimethoxyphenyl)ethyl]-1,4-benzodioxine-2,3-dione
CID 169091137
5-Amino-2,4-dimethoxy-6-(3-methoxyphenyl)-3-methylphenol
CID 166514338
[3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron
CID 135047931
[3-amino-2-[(1R)-cyclohexa-2,4-dien-1-yl]-4,6-dimethoxy-5-methylphenyl] acetate;carbon monoxide;iron
CID 135051424
2,4-Dimethoxy-3,6-dimethyl-5-methylperoxyaniline
CID 141954242
5-Amino-2,4-dimethoxy-3-methyl-6-phenylphenol
CID 166514340
[5-Acetamido-2,4-dimethoxy-6-(3-methoxyphenyl)-3-methylphenyl] acetate
CID 172145251
(5-Acetamido-2,4-dimethoxy-3-methyl-6-phenylphenyl) acetate
CID 172145257
3-Amino-2-[3-(hydroxymethyl)phenyl]-4,6-dimethoxy-5-methylphenol
CID 172145259
(4-Acetyloxy-5-amino-2-methoxy-3-methylphenyl) acetate
CID 174497146
2,3,4,5-Tetramethoxy-6-phenylaniline
CID 174664153
5-Amino-2,4-dimethoxy-3-methyl-6-prop-2-enylphenol
CID 10857078

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron?
The IUPAC name of (3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron (CID 11812287) is (3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron.
What is the SMILES notation for (3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron?
The canonical SMILES for (3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron is COc1c(C)c(OC)c(OC(C)=O)c(C2C=CC=CC2)c1N.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of (3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron?
The InChIKey is QDQLWRXEUHJLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4.3CO.Fe/c1-10-15(20-3)14(18)13(12-8-6-5-7-9-12)17(16(10)21-4)22-11(2)19;3*1-2;/h5-8,12H,9,18H2,1-4H3;;;;.
What are the key properties of (3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron?
(3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron has a molecular weight of 443.23 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-cyclohexa-2,4-dien-1-yl-4,6-dimethoxy-5-methylphenyl) acetate;carbon monoxide;iron is sourced from PubChem (CID 11812287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).