[2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C23H20O4 — CID 2448069

IUPAC[2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1ccc(-c2ccc(OC(=O)[C@@H]3COc4ccccc4O3)c(C)c2)cc1
InChIInChI=1S/C23H20O4/c1-15-7-9-17(10-8-15)18-11-12-19(16(2)13-18)27-23(24)22-14-25-20-5-3-4-6-21(20)26-22/h3-13,22H,14H2,1-2H3/t22-/m0/s1
InChIKeyAWNNMDORHINUSZ-QFIPXVFZSA-N
MW360.41 g/mol
LogP4.72
Rot. Bonds3

About [2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 2448069) has the molecular formula C23H20O4 and a molecular weight of 360.41 g/mol. Its IUPAC name is [2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID2448069
Molecular FormulaC23H20O4
Molecular Weight360.41 g/mol
Exact Mass360.14
IUPAC Name[2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1ccc(-c2ccc(OC(=O)[C@@H]3COc4ccccc4O3)c(C)c2)cc1
InChIInChI=1S/C23H20O4/c1-15-7-9-17(10-8-15)18-11-12-19(16(2)13-18)27-23(24)22-14-25-20-5-3-4-6-21(20)26-22/h3-13,22H,14H2,1-2H3/t22-/m0/s1
InChIKeyAWNNMDORHINUSZ-QFIPXVFZSA-N
XLogP4.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.72
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

2,3-dihydro-1,4-benzodioxin-3-yl-(4-methylphenyl)methanone
CID 43338806
(2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8840323
(2,5-dimethylphenyl)methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614679
2,3-dihydro-1,4-benzodioxin-3-yl-(3,5-dimethylphenyl)methanone
CID 65350957
naphthalen-2-yl (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7926832
(4-acetylphenyl) (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7741127
(4-fluoro-2-methylphenyl) 2-oxo-1,3-dioxolane-4-carboxylate
CID 134599656
(5-chloro-2-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 65351116
pyridin-2-yl 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2913239
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406918
2,3-dihydro-1,4-benzodioxin-3-yl-(2-fluoro-5-methylphenyl)methanone
CID 65351066
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]methanone
CID 43010619

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 2448069) is [2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is Cc1ccc(-c2ccc(OC(=O)[C@@H]3COc4ccccc4O3)c(C)c2)cc1.
What is the InChIKey of [2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is AWNNMDORHINUSZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20O4/c1-15-7-9-17(10-8-15)18-11-12-19(16(2)13-18)27-23(24)22-14-25-20-5-3-4-6-21(20)26-22/h3-13,22H,14H2,1-2H3/t22-/m0/s1.
What are the key properties of [2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-methylphenyl)phenyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 2448069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).