2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid

C22H24O4S — CID 87603411

IUPAC2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid
SMILESCSc1ccccc1C(=O)/C=C/c1cc(C)c(C(=O)O)c(C)c1OC(C)C
InChIInChI=1S/C22H24O4S/c1-13(2)26-21-15(4)20(22(24)25)14(3)12-16(21)10-11-18(23)17-8-6-7-9-19(17)27-5/h6-13H,1-5H3,(H,24,25)/b11-10+
InChIKeyKORGSRMHQVNODE-ZHACJKMWSA-N
MW384.50 g/mol
LogP5.41
Rot. Bonds7

About 2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid

2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid (PubChem CID 87603411) has the molecular formula C22H24O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid
PubChem CID87603411
Molecular FormulaC22H24O4S
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Name2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid
SMILESCSc1ccccc1C(=O)/C=C/c1cc(C)c(C(=O)O)c(C)c1OC(C)C
InChIInChI=1S/C22H24O4S/c1-13(2)26-21-15(4)20(22(24)25)14(3)12-16(21)10-11-18(23)17-8-6-7-9-19(17)27-5/h6-13H,1-5H3,(H,24,25)/b11-10+
InChIKeyKORGSRMHQVNODE-ZHACJKMWSA-N
XLogP5.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-4-[(E)-3-oxo-3-[2-(trifluoromethoxy)phenyl]prop-1-enyl]-3-propan-2-yloxybenzoic acid
CID 87603930
4-[(E)-3-(4-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 87603366
4-[3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 150170296
4-[3-[4-methoxy-3-(trifluoromethyl)phenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 152742745
propan-2-yl 4-[(E)-3-(4-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoate
CID 87118258
4-[3-[4-(2-cyclohexylethoxy)-3,5-dimethylphenyl]-3-oxoprop-1-enyl]-2,6-dimethyl-3-propan-2-yloxybenzoic acid
CID 151632085
propan-2-yl 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxy-3-propan-2-yloxybenzoate
CID 87118294
(E)-3-(4-hydroxy-3,5-dimethyl-2-propan-2-yloxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 18179008
2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
CID 23586491
4-[3-(4-chlorophenyl)prop-2-enoyl]-3-methoxy-2,6-dimethylbenzoic acid
CID 87118213
(E)-1-(2-methylphenyl)-3-(2,4,5-trimethylphenyl)prop-2-en-1-one
CID 18292568
(2-methylsulfanylphenyl)-(2-propan-2-yloxyphenyl)methanone
CID 115788569

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid?
The IUPAC name of 2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid (CID 87603411) is 2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid.
What is the SMILES notation for 2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid?
The canonical SMILES for 2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid is CSc1ccccc1C(=O)/C=C/c1cc(C)c(C(=O)O)c(C)c1OC(C)C.
What is the InChIKey of 2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid?
The InChIKey is KORGSRMHQVNODE-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H24O4S/c1-13(2)26-21-15(4)20(22(24)25)14(3)12-16(21)10-11-18(23)17-8-6-7-9-19(17)27-5/h6-13H,1-5H3,(H,24,25)/b11-10+.
What are the key properties of 2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid?
2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid has a molecular weight of 384.50 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[(E)-3-(2-methylsulfanylphenyl)-3-oxoprop-1-enyl]-3-propan-2-yloxybenzoic acid is sourced from PubChem (CID 87603411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).