3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid

C16H17ClO4 — CID 43351526

IUPAC3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1cc(Cl)c(C(C)C)cc1OCc1ccoc1C(=O)O
InChIInChI=1S/C16H17ClO4/c1-9(2)12-7-14(10(3)6-13(12)17)21-8-11-4-5-20-15(11)16(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyMAFWYWLGYMSRHL-UHFFFAOYSA-N
MW308.76 g/mol
LogP4.64
Rot. Bonds5

About 3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid

3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid (PubChem CID 43351526) has the molecular formula C16H17ClO4 and a molecular weight of 308.76 g/mol. Its IUPAC name is 3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid
PubChem CID43351526
Molecular FormulaC16H17ClO4
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Name3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid
SMILESCc1cc(Cl)c(C(C)C)cc1OCc1ccoc1C(=O)O
InChIInChI=1S/C16H17ClO4/c1-9(2)12-7-14(10(3)6-13(12)17)21-8-11-4-5-20-15(11)16(18)19/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyMAFWYWLGYMSRHL-UHFFFAOYSA-N
XLogP4.64
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 54.64
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-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 61397508
3-[(4-chloronaphthalen-1-yl)oxymethyl]furan-2-carboxylic acid
CID 43169570
3-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carboxylic acid
CID 43235621
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
CID 16772315
3-[(4-bromo-2-chloro-5-fluorophenoxy)methyl]furan-2-carboxylic acid
CID 114270890
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
CID 43174896
1-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pentan-2-one
CID 55221165
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
methyl 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoate
CID 43351528
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene
CID 55192997

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid (CID 43351526) is 3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid is Cc1cc(Cl)c(C(C)C)cc1OCc1ccoc1C(=O)O.
What is the InChIKey of 3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is MAFWYWLGYMSRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO4/c1-9(2)12-7-14(10(3)6-13(12)17)21-8-11-4-5-20-15(11)16(18)19/h4-7,9H,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid?
3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 308.76 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 43351526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).