5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid

C16H18O3 — CID 66257827

IUPAC5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid
SMILESCCC(C)(C)c1ccc(-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C16H18O3/c1-4-16(2,3)12-7-5-11(6-8-12)13-9-10-14(19-13)15(17)18/h5-10H,4H2,1-3H3,(H,17,18)
InChIKeyAKOWWNMASLONQA-UHFFFAOYSA-N
MW258.32 g/mol
LogP4.33
Rot. Bonds4

About 5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid

5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid (PubChem CID 66257827) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid
PubChem CID66257827
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid
SMILESCCC(C)(C)c1ccc(-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C16H18O3/c1-4-16(2,3)12-7-5-11(6-8-12)13-9-10-14(19-13)15(17)18/h5-10H,4H2,1-3H3,(H,17,18)
InChIKeyAKOWWNMASLONQA-UHFFFAOYSA-N
XLogP4.33
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(4-butan-2-ylphenyl)furan-2-carboxylic acid
CID 63423966
cyclopenta[b]pyran-2-carboxylic acid
CID 141029031
5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688383
5-[3-ethyl-5-(trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 67111138
5-[4-(1-methylcyclopropyl)phenyl]furan-2-carboxylic acid
CID 152990404
1-(5-phenylfuran-2-yl)propan-1-one
CID 62631331
5-[3,5-bis(trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 960607
5-[4-[(4-acetamidophenyl)carbamoylamino]phenyl]furan-2-carboxylic acid
CID 68831033
5-[4-(3-hydroxyprop-1-enyl)phenyl]furan-2-carboxylic acid
CID 169454193
5-[4-[formyl(methyl)amino]phenyl]furan-2-carboxylic acid
CID 173162831
[4-[4-(2-methylbutan-2-yl)phenyl]phenyl]methanamine
CID 66259187
5-[4-(3-aminoprop-1-enyl)phenyl]furan-2-carboxylic acid
CID 169464455

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid (CID 66257827) is 5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid is CCC(C)(C)c1ccc(-c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid?
The InChIKey is AKOWWNMASLONQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-4-16(2,3)12-7-5-11(6-8-12)13-9-10-14(19-13)15(17)18/h5-10H,4H2,1-3H3,(H,17,18).
What are the key properties of 5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid?
5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methylbutan-2-yl)phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 66257827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).