3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid

C20H22O2 — CID 69194959

IUPAC3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1)C(=O)O
InChIInChI=1S/C20H22O2/c1-14(19(21)22)13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20(2,3)4/h5-13H,1-4H3,(H,21,22)
InChIKeyJWHDOELEPXHFLT-UHFFFAOYSA-N
MW294.39 g/mol
LogP5.14
Rot. Bonds3

About 3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid

3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid (PubChem CID 69194959) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid
PubChem CID69194959
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1)C(=O)O
InChIInChI=1S/C20H22O2/c1-14(19(21)22)13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20(2,3)4/h5-13H,1-4H3,(H,21,22)
InChIKeyJWHDOELEPXHFLT-UHFFFAOYSA-N
XLogP5.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.39
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(4-tert-butylphenyl)-3-methylbut-3-en-2-one
CID 22813555
3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate
CID 158462256
(E)-3-(4-iodophenyl)-2-methylprop-2-enoic acid
CID 6312944
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
magnesium;hydride;3-(4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 173177679
(E)-3-methyl-4-(4-phenylphenyl)but-3-en-2-one
CID 6040789
(E)-3-[4-[(E)-2-carboxyethenyl]phenyl]-2-methylprop-2-enoic acid
CID 170873087
3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913
3-[4-(hydroxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 67022405
(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959
(Z)-3-(4-tert-butylphenyl)-2-phenylprop-2-enoic acid
CID 43344010

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid (CID 69194959) is 3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid is CC(=Cc1ccc(-c2ccc(C(C)(C)C)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid?
The InChIKey is JWHDOELEPXHFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-14(19(21)22)13-15-5-7-16(8-6-15)17-9-11-18(12-10-17)20(2,3)4/h5-13H,1-4H3,(H,21,22).
What are the key properties of 3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid?
3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid has a molecular weight of 294.39 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tert-butylphenyl)phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 69194959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).