[5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate

C18H23NO5 — CID 11826834

IUPAC[5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate
SMILESCOC1=CC(c2c(N)c(OC)c(C)c(OC)c2OC(C)=O)CC=C1
InChIInChI=1S/C18H23NO5/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/h6,8-9,12H,7,19H2,1-5H3
InChIKeyJFWOHTXZLSZDDL-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.09
Rot. Bonds5

About [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate

[5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate (PubChem CID 11826834) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate.

Molecular Properties

Compound Name[5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate
PubChem CID11826834
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate
SMILESCOC1=CC(c2c(N)c(OC)c(C)c(OC)c2OC(C)=O)CC=C1
InChIInChI=1S/C18H23NO5/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/h6,8-9,12H,7,19H2,1-5H3
InChIKeyJFWOHTXZLSZDDL-UHFFFAOYSA-N
XLogP3.09
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(E)-2,4-dimethylhex-3-en-2-yl]-2,3,4-trimethoxy-6-methylaniline
CID 143388468
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

Frequently Asked Questions

What is the IUPAC name of [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate?
The IUPAC name of [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate (CID 11826834) is [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate.
What is the SMILES notation for [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate?
The canonical SMILES for [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate is COC1=CC(c2c(N)c(OC)c(C)c(OC)c2OC(C)=O)CC=C1.
What is the InChIKey of [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate?
The InChIKey is JFWOHTXZLSZDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/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/h6,8-9,12H,7,19H2,1-5H3.
What are the key properties of [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate?
[5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate has a molecular weight of 333.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2,4-dimethoxy-6-(3-methoxycyclohexa-2,4-dien-1-yl)-3-methylphenyl] acetate is sourced from PubChem (CID 11826834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).