4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid

C19H22O4 — CID 58420543

IUPAC4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid
SMILESCC(C)c1cc(C(=O)Cc2ccc(C(=O)O)cc2)oc1C(C)C
InChIInChI=1S/C19H22O4/c1-11(2)15-10-17(23-18(15)12(3)4)16(20)9-13-5-7-14(8-6-13)19(21)22/h5-8,10-12H,9H2,1-4H3,(H,21,22)
InChIKeyKJTSPXIFQUCZBU-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.65
Rot. Bonds6

About 4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid

4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid (PubChem CID 58420543) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid
PubChem CID58420543
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid
SMILESCC(C)c1cc(C(=O)Cc2ccc(C(=O)O)cc2)oc1C(C)C
InChIInChI=1S/C19H22O4/c1-11(2)15-10-17(23-18(15)12(3)4)16(20)9-13-5-7-14(8-6-13)19(21)22/h5-8,10-12H,9H2,1-4H3,(H,21,22)
InChIKeyKJTSPXIFQUCZBU-UHFFFAOYSA-N
XLogP4.65
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[4,5-di(propan-2-yl)furan-2-carbonyl]amino]pyridine-3-carboxylic acid
CID 25189521
4-[4-(3-methyl-2-oxobutyl)phenyl]benzoic acid
CID 82541056
4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid
CID 159385811
4-(2-hydroxypropylsulfonylmethyl)benzoic acid
CID 66878090
tris(propane-1,2-diol);terephthalic acid
CID 70477156
4-[2-(methylamino)-2-oxoethyl]benzoic acid
CID 139022603
4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269
ethane-1,1-diol;terephthalic acid
CID 68971815
4-(2-methyl-4-phenylpent-2-enyl)benzoic acid
CID 58658275
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]acetic acid
CID 69474334
4-(2-oxopentyl)benzoic acid
CID 23022561

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid (CID 58420543) is 4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid is CC(C)c1cc(C(=O)Cc2ccc(C(=O)O)cc2)oc1C(C)C.
What is the InChIKey of 4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid?
The InChIKey is KJTSPXIFQUCZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-11(2)15-10-17(23-18(15)12(3)4)16(20)9-13-5-7-14(8-6-13)19(21)22/h5-8,10-12H,9H2,1-4H3,(H,21,22).
What are the key properties of 4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid?
4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid has a molecular weight of 314.38 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4,5-di(propan-2-yl)furan-2-yl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 58420543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).