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

C13H13ClO5 — CID 43152813

IUPAC4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C13H13ClO5/c14-9-7-12-11(18-4-1-5-19-12)6-8(9)10(15)2-3-13(16)17/h6-7H,1-5H2,(H,16,17)
InChIKeyGKHVWWYGSRMEEM-UHFFFAOYSA-N
MW284.69 g/mol
LogP2.55
Rot. Bonds4

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

4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid (PubChem CID 43152813) has the molecular formula C13H13ClO5 and a molecular weight of 284.69 g/mol. Its IUPAC name is 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
PubChem CID43152813
Molecular FormulaC13H13ClO5
Molecular Weight284.69 g/mol
Exact Mass284.05
IUPAC Name4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C13H13ClO5/c14-9-7-12-11(18-4-1-5-19-12)6-8(9)10(15)2-3-13(16)17/h6-7H,1-5H2,(H,16,17)
InChIKeyGKHVWWYGSRMEEM-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

Analyze 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid
CID 55135563
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopentylpropan-1-one
CID 43340577
4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-hydroxybutanoic acid
CID 43152836
6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride
CID 82632082
7-(3-carboxypropanoylamino)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylic acid
CID 9404951
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(4-chlorophenyl)ethanone
CID 43340567
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82050847
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propylsulfanylethanone
CID 82050861
5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid
CID 43330640
(E)-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)hex-3-enoic acid
CID 83949874
3-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117484741

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid (CID 43152813) is 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic 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-oxobutanoic acid?
The InChIKey is GKHVWWYGSRMEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO5/c14-9-7-12-11(18-4-1-5-19-12)6-8(9)10(15)2-3-13(16)17/h6-7H,1-5H2,(H,16,17).
What are the key properties of 4-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid?
4-(7-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-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-oxobutanoic acid is sourced from PubChem (CID 43152813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).