naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C19H14O4 — CID 7926832

IUPACnaphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H14O4/c20-19(18-12-21-16-7-3-4-8-17(16)23-18)22-15-10-9-13-5-1-2-6-14(13)11-15/h1-11,18H,12H2/t18-/m0/s1
InChIKeyGCSPNODAFRDKQN-SFHVURJKSA-N
MW306.32 g/mol
LogP3.59
Rot. Bonds2

About naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7926832) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7926832
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Namenaphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C19H14O4/c20-19(18-12-21-16-7-3-4-8-17(16)23-18)22-15-10-9-13-5-1-2-6-14(13)11-15/h1-11,18H,12H2/t18-/m0/s1
InChIKeyGCSPNODAFRDKQN-SFHVURJKSA-N
XLogP3.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7741127
(1-methylbenzimidazol-5-yl) 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 90538204
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
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
[2-oxo-3-(1-phenylethylcarbamoyl)chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19186650
3-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxypropyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7503554
[3-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxymethyl]phenyl]methyl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2107092
[2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2448069
potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19205447
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407096
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7926832) is naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is O=C(Oc1ccc2ccccc2c1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is GCSPNODAFRDKQN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H14O4/c20-19(18-12-21-16-7-3-4-8-17(16)23-18)22-15-10-9-13-5-1-2-6-14(13)11-15/h1-11,18H,12H2/t18-/m0/s1.
What are the key properties of naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7926832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).