3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid

C14H15Cl2NO3 — CID 150186966

IUPAC3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid
SMILESCCCCC1=NOC(c2c(Cl)ccc(C(=O)O)c2Cl)C1
InChIInChI=1S/C14H15Cl2NO3/c1-2-3-4-8-7-11(20-17-8)12-10(15)6-5-9(13(12)16)14(18)19/h5-6,11H,2-4,7H2,1H3,(H,18,19)
InChIKeyFMQBKGSWQJZXGA-UHFFFAOYSA-N
MW316.18 g/mol
LogP4.70
Rot. Bonds5

About 3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid

3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid (PubChem CID 150186966) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is 3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid.

Molecular Properties

Compound Name3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid
PubChem CID150186966
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Name3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid
SMILESCCCCC1=NOC(c2c(Cl)ccc(C(=O)O)c2Cl)C1
InChIInChI=1S/C14H15Cl2NO3/c1-2-3-4-8-7-11(20-17-8)12-10(15)6-5-9(13(12)16)14(18)19/h5-6,11H,2-4,7H2,1H3,(H,18,19)
InChIKeyFMQBKGSWQJZXGA-UHFFFAOYSA-N
XLogP4.70
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-3-propylbenzoic acid
CID 67726803
2-chloro-4-tributylstannylbenzoic acid
CID 177426097
3-pentyl-4,5-dihydro-1,2-oxazol-5-ol
CID 67379032
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618
1-(2-butyl-3,4-dichlorophenyl)ethanone
CID 67116165
4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
CID 90698839
4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carboxylic acid
CID 91321439
2-butylfuran-3-carboxylic acid
CID 10678677
4-butyl-3-chloro-2-methoxybenzoic acid
CID 54291351
3-chloro-4-pentylphthalic acid
CID 175092843
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
6-butyl-2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 151776724

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid?
The IUPAC name of 3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid (CID 150186966) is 3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid.
What is the SMILES notation for 3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid?
The canonical SMILES for 3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid is CCCCC1=NOC(c2c(Cl)ccc(C(=O)O)c2Cl)C1.
What is the InChIKey of 3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid?
The InChIKey is FMQBKGSWQJZXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-2-3-4-8-7-11(20-17-8)12-10(15)6-5-9(13(12)16)14(18)19/h5-6,11H,2-4,7H2,1H3,(H,18,19).
What are the key properties of 3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid?
3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid has a molecular weight of 316.18 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-4,5-dihydro-1,2-oxazol-5-yl)-2,4-dichlorobenzoic acid is sourced from PubChem (CID 150186966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).