3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid

C16H21ClO4 — CID 117497875

IUPAC3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid
SMILESCCc1c2c(cc(Cl)c1C(C)(C)CC(=O)O)OCCCO2
InChIInChI=1S/C16H21ClO4/c1-4-10-14(16(2,3)9-13(18)19)11(17)8-12-15(10)21-7-5-6-20-12/h8H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyBNIUWBAFZSUNOF-UHFFFAOYSA-N
MW312.79 g/mol
LogP3.82
Rot. Bonds4

About 3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid

3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid (PubChem CID 117497875) has the molecular formula C16H21ClO4 and a molecular weight of 312.79 g/mol. Its IUPAC name is 3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid
PubChem CID117497875
Molecular FormulaC16H21ClO4
Molecular Weight312.79 g/mol
Exact Mass312.11
IUPAC Name3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid
SMILESCCc1c2c(cc(Cl)c1C(C)(C)CC(=O)O)OCCCO2
InChIInChI=1S/C16H21ClO4/c1-4-10-14(16(2,3)9-13(18)19)11(17)8-12-15(10)21-7-5-6-20-12/h8H,4-7,9H2,1-3H3,(H,18,19)
InChIKeyBNIUWBAFZSUNOF-UHFFFAOYSA-N
XLogP3.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.79
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid with MolForge

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Related Compounds

3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid
CID 117487535
3-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429704
8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117348044
3-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanoic acid
CID 117466358
1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-one
CID 117389798
2-[1-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117477986
3-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoic acid
CID 117454486
3-(6-chloro-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117394868
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butanal
CID 117454548
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 117395289
2-amino-3-(8-chloro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117464334

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid (CID 117497875) is 3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid is CCc1c2c(cc(Cl)c1C(C)(C)CC(=O)O)OCCCO2.
What is the InChIKey of 3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid?
The InChIKey is BNIUWBAFZSUNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO4/c1-4-10-14(16(2,3)9-13(18)19)11(17)8-12-15(10)21-7-5-6-20-12/h8H,4-7,9H2,1-3H3,(H,18,19).
What are the key properties of 3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid?
3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid has a molecular weight of 312.79 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117497875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).