4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid

C15H17ClO4 — CID 117478048

IUPAC4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid
SMILESO=C(O)CCCc1cc(Cl)c2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C15H17ClO4/c16-11-6-10(2-1-3-13(17)18)7-12-14(11)20-9-15(4-5-15)8-19-12/h6-7H,1-5,8-9H2,(H,17,18)
InChIKeyWFTMQTPGLYODLR-UHFFFAOYSA-N
MW296.75 g/mol
LogP3.30
Rot. Bonds4

About 4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid

4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid (PubChem CID 117478048) has the molecular formula C15H17ClO4 and a molecular weight of 296.75 g/mol. Its IUPAC name is 4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid
PubChem CID117478048
Molecular FormulaC15H17ClO4
Molecular Weight296.75 g/mol
Exact Mass296.08
IUPAC Name4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid
SMILESO=C(O)CCCc1cc(Cl)c2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C15H17ClO4/c16-11-6-10(2-1-3-13(17)18)7-12-14(11)20-9-15(4-5-15)8-19-12/h6-7H,1-5,8-9H2,(H,17,18)
InChIKeyWFTMQTPGLYODLR-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid with MolForge

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Related Compounds

3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propanoic acid
CID 117454332
O-[(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]hydroxylamine
CID 117392276
1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone
CID 117384682
4-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)butan-1-amine
CID 117456543
3-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)propanoic acid
CID 117410061
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanal
CID 117450830
4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)butanoic acid
CID 117429748
3-(6-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-3-methylbutanoic acid
CID 117497886
4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117400199

Frequently Asked Questions

What is the IUPAC name of 4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid?
The IUPAC name of 4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid (CID 117478048) is 4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid.
What is the SMILES notation for 4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid?
The canonical SMILES for 4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid is O=C(O)CCCc1cc(Cl)c2c(c1)OCC1(CC1)CO2.
What is the InChIKey of 4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid?
The InChIKey is WFTMQTPGLYODLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO4/c16-11-6-10(2-1-3-13(17)18)7-12-14(11)20-9-15(4-5-15)8-19-12/h6-7H,1-5,8-9H2,(H,17,18).
What are the key properties of 4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid?
4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid has a molecular weight of 296.75 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)butanoic acid is sourced from PubChem (CID 117478048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).