(2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

C18H18O5 — CID 26239434

IUPAC(2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCOc1cc(C)ccc1OC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18O5/c1-12-3-5-15(16(9-12)20-2)23-18(19)11-13-4-6-14-17(10-13)22-8-7-21-14/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyMQIAVMGQVVJXTP-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.92
Rot. Bonds4

About (2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate

(2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (PubChem CID 26239434) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.

Molecular Properties

Compound Name(2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
PubChem CID26239434
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
SMILESCOc1cc(C)ccc1OC(=O)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18O5/c1-12-3-5-15(16(9-12)20-2)23-18(19)11-13-4-6-14-17(10-13)22-8-7-21-14/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyMQIAVMGQVVJXTP-UHFFFAOYSA-N
XLogP2.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.92
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

methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate
CID 5214239
(2,5-dimethylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324270
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8887738
(2,3-dichlorophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 3580698
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8887742
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
2-(3,4-dimethoxyphenyl)-N-(6-methyl-3,4-dihydro-2H-chromen-4-yl)acetamide
CID 108734105
2-oxopropyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324018
(4-nitrophenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7900912
[4-(4-fluorobenzoyl)phenyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7931073
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxy-5-methylanilino)propanamide
CID 40973919
(2-methoxy-4-methylphenyl) 3-aminopropanoate
CID 94256158

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The IUPAC name of (2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate (CID 26239434) is (2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate.
What is the SMILES notation for (2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The canonical SMILES for (2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is COc1cc(C)ccc1OC(=O)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of (2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
The InChIKey is MQIAVMGQVVJXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-12-3-5-15(16(9-12)20-2)23-18(19)11-13-4-6-14-17(10-13)22-8-7-21-14/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of (2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate?
(2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate has a molecular weight of 314.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methylphenyl) 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate is sourced from PubChem (CID 26239434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).