2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid

C15H17ClO4 — CID 117477986

IUPAC2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
SMILESCCc1c2c(cc(Cl)c1C1(CC(=O)O)CC1)OCCO2
InChIInChI=1S/C15H17ClO4/c1-2-9-13(15(3-4-15)8-12(17)18)10(16)7-11-14(9)20-6-5-19-11/h7H,2-6,8H2,1H3,(H,17,18)
InChIKeyVPWVNVZKQWTYMO-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.18
Rot. Bonds4

About 2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid

2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid (PubChem CID 117477986) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
PubChem CID117477986
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
SMILESCCc1c2c(cc(Cl)c1C1(CC(=O)O)CC1)OCCO2
InChIInChI=1S/C15H17ClO4/c1-2-9-13(15(3-4-15)8-12(17)18)10(16)7-11-14(9)20-6-5-19-11/h7H,2-6,8H2,1H3,(H,17,18)
InChIKeyVPWVNVZKQWTYMO-UHFFFAOYSA-N
XLogP3.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid with MolForge

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Related Compounds

1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutan-1-amine
CID 117422934
1-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]ethanamine
CID 117452425
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one
CID 117389798
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117454277
2-[1-(6-chloro-5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)cyclopropyl]acetic acid
CID 117477904
3-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanal
CID 117389951
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid
CID 117497875
1-(7-chloro-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutane-1-carboxylic acid
CID 117495550
2-[1-(5-chloro-1,3-benzodioxol-4-yl)cyclopropyl]acetic acid
CID 117389740
5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117494311
2-[1-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]cyclobutyl]acetic acid
CID 119217935
1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one
CID 117353955

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid?
The IUPAC name of 2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid (CID 117477986) is 2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid is CCc1c2c(cc(Cl)c1C1(CC(=O)O)CC1)OCCO2.
What is the InChIKey of 2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid?
The InChIKey is VPWVNVZKQWTYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c1-2-9-13(15(3-4-15)8-12(17)18)10(16)7-11-14(9)20-6-5-19-11/h7H,2-6,8H2,1H3,(H,17,18).
What are the key properties of 2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid?
2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid has a molecular weight of 296.75 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid is sourced from PubChem (CID 117477986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).