2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid

C22H24O4S — CID 175150894

IUPAC2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid
SMILESCCC(Oc1c(C)cc(C=CC(=O)c2ccc(SC)cc2)cc1C)C(=O)O
InChIInChI=1S/C22H24O4S/c1-5-20(22(24)25)26-21-14(2)12-16(13-15(21)3)6-11-19(23)17-7-9-18(27-4)10-8-17/h6-13,20H,5H2,1-4H3,(H,24,25)
InChIKeyNUTNWDSYPXIWQM-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.16
Rot. Bonds8

About 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid

2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid (PubChem CID 175150894) has the molecular formula C22H24O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid
PubChem CID175150894
Molecular FormulaC22H24O4S
Molecular Weight384.50 g/mol
Exact Mass384.14
IUPAC Name2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid
SMILESCCC(Oc1c(C)cc(C=CC(=O)c2ccc(SC)cc2)cc1C)C(=O)O
InChIInChI=1S/C22H24O4S/c1-5-20(22(24)25)26-21-14(2)12-16(13-15(21)3)6-11-19(23)17-7-9-18(27-4)10-8-17/h6-13,20H,5H2,1-4H3,(H,24,25)
InChIKeyNUTNWDSYPXIWQM-UHFFFAOYSA-N
XLogP5.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.16
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

(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
(E)-1-(4-methylsulfanylphenyl)-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
CID 19824628
3-(3-hydroxyphenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828159
2-ethyl-N-[4-[3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]butanamide
CID 5102322
1-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 625655
(E)-3-(3,5-dimethylphenyl)-1-(4-ethylsulfanylphenyl)prop-2-en-1-one
CID 19824777
4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447533
3-(3-iodophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 67828368
3-(3-bromophenyl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 630577
(E)-3-(4-methylsulfanylphenyl)-1-[3-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 5379882
2-[4-[(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448746
2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid
CID 10317192

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid (CID 175150894) is 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid is CCC(Oc1c(C)cc(C=CC(=O)c2ccc(SC)cc2)cc1C)C(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid?
The InChIKey is NUTNWDSYPXIWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4S/c1-5-20(22(24)25)26-21-14(2)12-16(13-15(21)3)6-11-19(23)17-7-9-18(27-4)10-8-17/h6-13,20H,5H2,1-4H3,(H,24,25).
What are the key properties of 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid?
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid has a molecular weight of 384.50 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-oxoprop-1-enyl]phenoxy]butanoic acid is sourced from PubChem (CID 175150894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).