2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid

C22H26O2 — CID 22990227

IUPAC2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccccc1C(=O)O)c1ccc(C(C)C)c(C(C)C)c1
InChIInChI=1S/C22H26O2/c1-14(2)19-11-10-17(13-21(19)15(3)4)16(5)12-18-8-6-7-9-20(18)22(23)24/h6-15H,1-5H3,(H,23,24)/b16-12+
InChIKeyOTMUJTPJYDWWTA-FOWTUZBSSA-N
MW322.45 g/mol
LogP6.19
Rot. Bonds5

About 2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid

2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid (PubChem CID 22990227) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid
PubChem CID22990227
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid
SMILESC/C(=C\c1ccccc1C(=O)O)c1ccc(C(C)C)c(C(C)C)c1
InChIInChI=1S/C22H26O2/c1-14(2)19-11-10-17(13-21(19)15(3)4)16(5)12-18-8-6-7-9-20(18)22(23)24/h6-15H,1-5H3,(H,23,24)/b16-12+
InChIKeyOTMUJTPJYDWWTA-FOWTUZBSSA-N
XLogP6.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-(5,6,7,8-tetramethylnaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 140570180
2-ethenylbenzoic acid;prop-1-en-2-ylbenzene
CID 174866821
4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid
CID 138726087
2-(2-nitroprop-1-enyl)benzoic acid
CID 54098405
ethane;6-fluoro-2-[(E)-1-(2-methylphenyl)prop-1-en-2-yl]-8-propan-2-ylchromen-4-one;2-methylbenzoic acid
CID 166147114
1-(1-phenylprop-1-en-2-yl)-2-propan-2-ylbenzene
CID 54101312
1-[2-(2-methylprop-1-enyl)phenyl]-2-phenylethane-1,2-dione
CID 102031724
2-[(Z)-2-carboxy-2-(3,4-dichlorophenyl)ethenyl]benzoic acid
CID 83954049
(5-methyl-2-propan-2-ylphenyl)-phenylmethanone
CID 617254
[2,5-di(propan-2-yl)phenyl]-phenylmethanone
CID 165349442
3-amino-4-[1-(2-carboxyphenyl)ethyl]benzoic acid
CID 126718740
2-[(Z)-2-(4-bromophenyl)-2-carboxyethenyl]benzoic acid
CID 112721015

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid?
The IUPAC name of 2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid (CID 22990227) is 2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid?
The canonical SMILES for 2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid is C/C(=C\c1ccccc1C(=O)O)c1ccc(C(C)C)c(C(C)C)c1.
What is the InChIKey of 2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid?
The InChIKey is OTMUJTPJYDWWTA-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H26O2/c1-14(2)19-11-10-17(13-21(19)15(3)4)16(5)12-18-8-6-7-9-20(18)22(23)24/h6-15H,1-5H3,(H,23,24)/b16-12+.
What are the key properties of 2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid?
2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid has a molecular weight of 322.45 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[3,4-di(propan-2-yl)phenyl]prop-1-enyl]benzoic acid is sourced from PubChem (CID 22990227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).