4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid

C13H15ClO5 — CID 43152836

IUPAC4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C13H15ClO5/c14-9-7-12-11(18-4-1-5-19-12)6-8(9)10(15)2-3-13(16)17/h6-7,10,15H,1-5H2,(H,16,17)
InChIKeyGVOHTSMQLSMQEY-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.40
Rot. Bonds4

About 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid

4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid (PubChem CID 43152836) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid
PubChem CID43152836
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Name4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C13H15ClO5/c14-9-7-12-11(18-4-1-5-19-12)6-8(9)10(15)2-3-13(16)17/h6-7,10,15H,1-5H2,(H,16,17)
InChIKeyGVOHTSMQLSMQEY-UHFFFAOYSA-N
XLogP2.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylpentan-1-ol
CID 114875916
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 43152813
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,3,3-trifluoropropan-1-ol
CID 61082788
6-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-6-hydroxyhexanoic acid
CID 43447135
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(2,2,2-trifluoroethoxy)propan-1-ol
CID 103210181
1-(6-chloro-1,3-benzodioxol-5-yl)butan-1-ol
CID 83988195
7-chloro-8-(1-chloro-2-propylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82990053
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-propylpentan-1-amine
CID 82985278

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid?
The IUPAC name of 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid (CID 43152836) is 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid.
What is the SMILES notation for 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid?
The canonical SMILES for 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid is O=C(O)CCC(O)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid?
The InChIKey is GVOHTSMQLSMQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5/c14-9-7-12-11(18-4-1-5-19-12)6-8(9)10(15)2-3-13(16)17/h6-7,10,15H,1-5H2,(H,16,17).
What are the key properties of 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid?
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid has a molecular weight of 286.71 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid is sourced from PubChem (CID 43152836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).