4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid

C13H13ClO5 — CID 55135563

IUPAC4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C13H13ClO5/c14-9-6-8(10(15)2-3-12(16)17)7-11-13(9)19-5-1-4-18-11/h6-7H,1-5H2,(H,16,17)
InChIKeyCJDNOKDZJRUTFA-UHFFFAOYSA-N
MW284.69 g/mol
LogP2.55
Rot. Bonds4

About 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid

4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid (PubChem CID 55135563) has the molecular formula C13H13ClO5 and a molecular weight of 284.69 g/mol. Its IUPAC name is 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
PubChem CID55135563
Molecular FormulaC13H13ClO5
Molecular Weight284.69 g/mol
Exact Mass284.05
IUPAC Name4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C13H13ClO5/c14-9-6-8(10(15)2-3-12(16)17)7-11-13(9)19-5-1-4-18-11/h6-7H,1-5H2,(H,16,17)
InChIKeyCJDNOKDZJRUTFA-UHFFFAOYSA-N
XLogP2.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.69
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 43152813
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-oxopropanoic acid
CID 43444874
N-benzyl-6-chloro-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 71897841
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione
CID 43608304
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
1-[4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperazin-1-yl]ethanone
CID 29202220
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
6-chloro-N-(2-methoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29198594
6-chloro-N-(2-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46554789
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
5-chloro-N,N-diethyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 60651938

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid (CID 55135563) is 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid?
The InChIKey is CJDNOKDZJRUTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO5/c14-9-6-8(10(15)2-3-12(16)17)7-11-13(9)19-5-1-4-18-11/h6-7H,1-5H2,(H,16,17).
What are the key properties of 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid?
4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid has a molecular weight of 284.69 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid is sourced from PubChem (CID 55135563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).