(4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C17H14O5 — CID 7741127

IUPAC(4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(=O)c1ccc(OC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C17H14O5/c1-11(18)12-6-8-13(9-7-12)21-17(19)16-10-20-14-4-2-3-5-15(14)22-16/h2-9,16H,10H2,1H3/t16-/m1/s1
InChIKeyKNHMPCVYTAOKDQ-MRXNPFEDSA-N
MW298.29 g/mol
LogP2.63
Rot. Bonds3

About (4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

(4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7741127) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is (4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7741127
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name(4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(=O)c1ccc(OC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C17H14O5/c1-11(18)12-6-8-13(9-7-12)21-17(19)16-10-20-14-4-2-3-5-15(14)22-16/h2-9,16H,10H2,1H3/t16-/m1/s1
InChIKeyKNHMPCVYTAOKDQ-MRXNPFEDSA-N
XLogP2.63
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7926832
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406871
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407096
(1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 90538204
(2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8840323
2,3-dihydro-1,4-benzodioxin-3-yl-(4-methylphenyl)methanone
CID 43338806
pyridin-2-yl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2913239
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406875
2,3-dihydro-1,4-benzodioxin-3-yl-(3,5-dimethylphenyl)methanone
CID 65350957
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of (4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7741127) is (4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for (4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for (4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(=O)c1ccc(OC(=O)[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is KNHMPCVYTAOKDQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H14O5/c1-11(18)12-6-8-13(9-7-12)21-17(19)16-10-20-14-4-2-3-5-15(14)22-16/h2-9,16H,10H2,1H3/t16-/m1/s1.
What are the key properties of (4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
(4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 298.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7741127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).