5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid

C16H17ClO3S — CID 19620547

IUPAC5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
SMILESCc1cc(OCc2ccc(C(=O)O)s2)c(C(C)C)cc1Cl
InChIInChI=1S/C16H17ClO3S/c1-9(2)12-7-13(17)10(3)6-14(12)20-8-11-4-5-15(21-11)16(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyNIROLOXJJGZXOT-UHFFFAOYSA-N
MW324.83 g/mol
LogP5.11
Rot. Bonds5

About 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid

5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid (PubChem CID 19620547) has the molecular formula C16H17ClO3S and a molecular weight of 324.83 g/mol. Its IUPAC name is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
PubChem CID19620547
Molecular FormulaC16H17ClO3S
Molecular Weight324.83 g/mol
Exact Mass324.06
IUPAC Name5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
SMILESCc1cc(OCc2ccc(C(=O)O)s2)c(C(C)C)cc1Cl
InChIInChI=1S/C16H17ClO3S/c1-9(2)12-7-13(17)10(3)6-14(12)20-8-11-4-5-15(21-11)16(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyNIROLOXJJGZXOT-UHFFFAOYSA-N
XLogP5.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.83
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63416095
5-[(5-bromo-2-methylphenoxy)methyl]thiophene-2-carboxylic acid
CID 107283141
5-[(3,5-dichlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 63379886
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxylate
CID 7015019
5-[(5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carbohydrazide
CID 63575986
(E)-3-[3-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]-4-methoxyphenyl]-1-(5-propylthiophen-2-yl)prop-2-en-1-one
CID 19545024
5-[(2-fluoro-5-methylphenoxy)methyl]thiophene-2-carboxylic acid
CID 64853998
5-[(2-tert-butyl-5-methylphenoxy)methyl]thiophene-2-carboxylic acid
CID 63416216
5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 19620512
N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-2,2-diphenylacetohydrazide
CID 2311623
5-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397508
3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid
CID 4021596

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid (CID 19620547) is 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid is Cc1cc(OCc2ccc(C(=O)O)s2)c(C(C)C)cc1Cl.
What is the InChIKey of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid?
The InChIKey is NIROLOXJJGZXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO3S/c1-9(2)12-7-13(17)10(3)6-14(12)20-8-11-4-5-15(21-11)16(18)19/h4-7,9H,8H2,1-3H3,(H,18,19).
What are the key properties of 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid?
5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid has a molecular weight of 324.83 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 19620547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).