[3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron

C20H21FeNO6 — CID 135047931

IUPAC[3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron
SMILESCOc1c(C)c(C)c(N)c([C@@H]2C=CC=CC2)c1OC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C17H21NO3.3CO.Fe/c1-10-11(2)16(20-4)17(21-12(3)19)14(15(10)18)13-8-6-5-7-9-13;3*1-2;/h5-8,13H,9,18H2,1-4H3;;;;/t13-;;;;/m1..../s1
InChIKeyGCDNOTKKBLTKFJ-SVZPRBGCSA-N
MW427.23 g/mol
LogP3.30
Rot. Bonds3

About [3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron

[3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron (PubChem CID 135047931) has the molecular formula C20H21FeNO6 and a molecular weight of 427.23 g/mol. Its IUPAC name is [3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron.

Molecular Properties

Compound Name[3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron
PubChem CID135047931
Molecular FormulaC20H21FeNO6
Molecular Weight427.23 g/mol
Exact Mass427.07
IUPAC Name[3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron
SMILESCOc1c(C)c(C)c(N)c([C@@H]2C=CC=CC2)c1OC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C17H21NO3.3CO.Fe/c1-10-11(2)16(20-4)17(21-12(3)19)14(15(10)18)13-8-6-5-7-9-13;3*1-2;/h5-8,13H,9,18H2,1-4H3;;;;/t13-;;;;/m1..../s1
InChIKeyGCDNOTKKBLTKFJ-SVZPRBGCSA-N
XLogP3.30
TPSA121.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.23
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[2-Cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate
CID 11267969
Dimethylaniline oxalate
CID 129648960
[3-amino-2-[(1R)-cyclohexa-2,4-dien-1-yl]-4,6-dimethoxy-5-methylphenyl] acetate;carbon monoxide;iron
CID 135051424
(5-Amino-2-methoxy-3,4-dimethylphenyl) acetate
CID 10375800
(2-Acetyloxy-4-amino-3,5-diethylphenyl) acetate
CID 53781962
[6-(2-Amino-4,5-dimethoxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl] 2,2-dimethylpropanoate
CID 66626163
7-methoxy-2,2,4,6-tetramethyl-3H-1-benzofuran-5-amine
CID 66760517
7-Methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-amine
CID 68706576
ethyl (E)-3-(6-amino-8-methoxy-3,4-dihydro-2H-chromen-7-yl)prop-2-enoate
CID 122648988
(5-Amino-2-hydroxy-6-methyl-3-propan-2-ylphenyl) acetate
CID 140154861
2-Ethenyl-3-methoxy-5,6,7,8-tetrahydronaphthalen-1-amine;ethyl acetate
CID 142148722
[2-Methyl-2-(4-methylpent-3-enyl)-5-nitroso-7-pentylchromen-8-yl] acetate
CID 169960067

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron?
The IUPAC name of [3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron (CID 135047931) is [3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron.
What is the SMILES notation for [3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron?
The canonical SMILES for [3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron is COc1c(C)c(C)c(N)c([C@@H]2C=CC=CC2)c1OC(C)=O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of [3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron?
The InChIKey is GCDNOTKKBLTKFJ-SVZPRBGCSA-N. The full InChI is InChI=1S/C17H21NO3.3CO.Fe/c1-10-11(2)16(20-4)17(21-12(3)19)14(15(10)18)13-8-6-5-7-9-13;3*1-2;/h5-8,13H,9,18H2,1-4H3;;;;/t13-;;;;/m1..../s1.
What are the key properties of [3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron?
[3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron has a molecular weight of 427.23 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron is sourced from PubChem (CID 135047931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).