5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid

C14H18ClNO3 — CID 114218452

IUPAC5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid
SMILESCCC1CN(c2ccc(Cl)cc2C(=O)O)CCCO1
InChIInChI=1S/C14H18ClNO3/c1-2-11-9-16(6-3-7-19-11)13-5-4-10(15)8-12(13)14(17)18/h4-5,8,11H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyOBPUTNAQEZBXFD-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.04
Rot. Bonds3

About 5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid

5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid (PubChem CID 114218452) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid
PubChem CID114218452
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid
SMILESCCC1CN(c2ccc(Cl)cc2C(=O)O)CCCO1
InChIInChI=1S/C14H18ClNO3/c1-2-11-9-16(6-3-7-19-11)13-5-4-10(15)8-12(13)14(17)18/h4-5,8,11H,2-3,6-7,9H2,1H3,(H,17,18)
InChIKeyOBPUTNAQEZBXFD-UHFFFAOYSA-N
XLogP3.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)phenyl]methanol
CID 114218552
[4-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)phenyl]methanol
CID 114218548
2-(azetidin-1-yl)-5-chlorobenzoic acid
CID 127018592
5-chloro-2-(3-ethyl-4-methylpiperazin-1-yl)benzoic acid
CID 63604640
(5-chloro-2-fluorophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 60733638
4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine
CID 114846398
1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone
CID 114218460
2-(2-ethyl-1,4-oxazepan-4-yl)-6-methylpyrimidine-4-carboxylic acid
CID 114218802
[5-chloro-2-(ethylamino)phenyl]-(2-ethylmorpholin-4-yl)methanone
CID 62169229
2-chloro-6-(2-ethylmorpholin-4-yl)benzoic acid
CID 43562848
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
5-chloro-2-(4-nonan-5-ylpiperidin-1-yl)benzoic acid
CID 13078635

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid?
The IUPAC name of 5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid (CID 114218452) is 5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid.
What is the SMILES notation for 5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid?
The canonical SMILES for 5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid is CCC1CN(c2ccc(Cl)cc2C(=O)O)CCCO1.
What is the InChIKey of 5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid?
The InChIKey is OBPUTNAQEZBXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-2-11-9-16(6-3-7-19-11)13-5-4-10(15)8-12(13)14(17)18/h4-5,8,11H,2-3,6-7,9H2,1H3,(H,17,18).
What are the key properties of 5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid?
5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid has a molecular weight of 283.75 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid is sourced from PubChem (CID 114218452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).