[2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate

C19H23NO5 — CID 11267969

IUPAC[2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate
SMILESCOC(=O)Nc1c(C)c(C)c(OC)c(OC(C)=O)c1C1C=CCC=C1
InChIInChI=1S/C19H23NO5/c1-11-12(2)17(23-4)18(25-13(3)21)15(14-9-7-6-8-10-14)16(11)20-19(22)24-5/h7-10,14H,6H2,1-5H3,(H,20,22)
InChIKeyFFAJTDPONOYFPE-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.02
Rot. Bonds4

About [2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate

[2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate (PubChem CID 11267969) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is [2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate.

Molecular Properties

Compound Name[2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate
PubChem CID11267969
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Name[2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate
SMILESCOC(=O)Nc1c(C)c(C)c(OC)c(OC(C)=O)c1C1C=CCC=C1
InChIInChI=1S/C19H23NO5/c1-11-12(2)17(23-4)18(25-13(3)21)15(14-9-7-6-8-10-14)16(11)20-19(22)24-5/h7-10,14H,6H2,1-5H3,(H,20,22)
InChIKeyFFAJTDPONOYFPE-UHFFFAOYSA-N
XLogP4.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-Acetamido-1-acetyloxynaphthalen-2-yl) acetate
CID 344319
methyl (1R,4aS,9aR)-5-acetyloxy-6-methoxy-7,8-dimethyl-1-phenylselanyl-1,2,4a,9a-tetrahydrocarbazole-9-carboxylate
CID 11271989
[(2S)-1-(3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl)propan-2-yl] acetate
CID 56834303
[(2R)-1-[(4bR,8aR)-3,4-dimethoxy-2-methyl-8a,9-dihydro-4bH-carbazol-1-yl]propan-2-yl] acetate;carbon monoxide;iron
CID 134982032
(4-Acetamido-2-methoxy-5-phenylphenyl) acetate
CID 135013383
[3-amino-2-[(1S)-cyclohexa-2,4-dien-1-yl]-6-methoxy-4,5-dimethylphenyl] acetate;carbon monoxide;iron
CID 135047931
N-(3-(4-Isopropylphenyl)-7-methoxy-4,6-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-3,3-dimethylbutanamide
CID 11292759
methyl N-(2-but-3-en-2-yl-4-methoxy-3-phenylmethoxyphenyl)carbamate
CID 15675235
methyl N-(2-but-3-en-2-yl-3-methoxy-4-phenylmethoxyphenyl)carbamate
CID 15675243
[1-Acetyloxy-4-[(1-methylcyclohexyl)amino]naphthalen-2-yl] acetate
CID 19840304
2-[2,3,4,6-Tetramethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]acetic acid
CID 22048557
[7-Methoxy-4,6-dimethyl-3-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]carbamic acid
CID 23113900

Frequently Asked Questions

What is the IUPAC name of [2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate?
The IUPAC name of [2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate (CID 11267969) is [2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate.
What is the SMILES notation for [2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate?
The canonical SMILES for [2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate is COC(=O)Nc1c(C)c(C)c(OC)c(OC(C)=O)c1C1C=CCC=C1.
What is the InChIKey of [2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate?
The InChIKey is FFAJTDPONOYFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c1-11-12(2)17(23-4)18(25-13(3)21)15(14-9-7-6-8-10-14)16(11)20-19(22)24-5/h7-10,14H,6H2,1-5H3,(H,20,22).
What are the key properties of [2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate?
[2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate has a molecular weight of 345.40 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexa-2,5-dien-1-yl-6-methoxy-3-(methoxycarbonylamino)-4,5-dimethylphenyl] acetate is sourced from PubChem (CID 11267969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).