2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid

C14H14ClNO4 — CID 59457455

IUPAC2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCCCCl)cc2)oc1C(=O)O
InChIInChI=1S/C14H14ClNO4/c1-9-12(14(17)18)20-13(16-9)10-3-5-11(6-4-10)19-8-2-7-15/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKeyKNCHJLYTSOHXOH-UHFFFAOYSA-N
MW295.72 g/mol
LogP3.36
Rot. Bonds6

About 2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid

2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid (PubChem CID 59457455) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is 2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid
PubChem CID59457455
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(OCCCCl)cc2)oc1C(=O)O
InChIInChI=1S/C14H14ClNO4/c1-9-12(14(17)18)20-13(16-9)10-3-5-11(6-4-10)19-8-2-7-15/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKeyKNCHJLYTSOHXOH-UHFFFAOYSA-N
XLogP3.36
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazol-5-yl]-piperidin-1-ylmethanone
CID 68500099
2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62233003
2-(4-cyanophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 58610248
1-[2-[4-[3-(2,3-dihydro-1H-inden-5-yloxy)propoxy]phenyl]-4-methyl-1,3-oxazol-5-yl]ethanone
CID 91231788
[2-(4-butoxyphenyl)-4-methyl-1,3-oxazol-5-yl]methanol
CID 143299914
ethyl 4-(bromomethyl)-2-(4-butoxyphenyl)-1,3-oxazole-5-carboxylate
CID 143299975
4-methyl-2-(2-methyl-4-pyridinyl)-1,3-oxazole-5-carboxylic acid
CID 118608534
[4-methyl-2-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]-1,3-oxazol-5-yl]-morpholin-4-ylmethanone
CID 11858136
5-(4-butoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63448625
6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid
CID 10343994
2-[4-(4-chlorobutoxy)phenyl]-5-phenyl-1,3,4-oxadiazole
CID 71406447
2-(4-fluoro-3-methoxyphenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 81284164

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid (CID 59457455) is 2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid is Cc1nc(-c2ccc(OCCCCl)cc2)oc1C(=O)O.
What is the InChIKey of 2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is KNCHJLYTSOHXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4/c1-9-12(14(17)18)20-13(16-9)10-3-5-11(6-4-10)19-8-2-7-15/h3-6H,2,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid?
2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 295.72 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 59457455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).