methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate

C14H18O4 — CID 82350330

IUPACmethyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
SMILESCOC(=O)CCCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18O4/c1-16-14(15)5-2-4-11-6-7-12-13(10-11)18-9-3-8-17-12/h6-7,10H,2-5,8-9H2,1H3
InChIKeyYSGPRUMKWURVDF-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.34
Rot. Bonds4

About methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate

methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate (PubChem CID 82350330) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
PubChem CID82350330
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate
SMILESCOC(=O)CCCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H18O4/c1-16-14(15)5-2-4-11-6-7-12-13(10-11)18-9-3-8-17-12/h6-7,10H,2-5,8-9H2,1H3
InChIKeyYSGPRUMKWURVDF-UHFFFAOYSA-N
XLogP2.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
CID 60870308
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
CID 43242662
methyl 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoate
CID 115232427
methyl 4-(4-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoate
CID 82533696
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
methyl 5-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoate
CID 82533702
(3-methylphenyl) 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86944059
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(piperidin-4-ylmethyl)butanamide
CID 167751742
3-methylbutyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 86947567

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate?
The IUPAC name of methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate (CID 82350330) is methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate.
What is the SMILES notation for methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate?
The canonical SMILES for methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate is COC(=O)CCCc1ccc2c(c1)OCCCO2.
What is the InChIKey of methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate?
The InChIKey is YSGPRUMKWURVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-16-14(15)5-2-4-11-6-7-12-13(10-11)18-9-3-8-17-12/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate?
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate has a molecular weight of 250.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanoate is sourced from PubChem (CID 82350330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).