2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid

C20H20O5S — CID 10067885

IUPAC2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(/C=C/C(=O)c2ccc(OC(C)(C)C(=O)O)cc2O)cc1
InChIInChI=1S/C20H20O5S/c1-20(2,19(23)24)25-14-7-10-16(18(22)12-14)17(21)11-6-13-4-8-15(26-3)9-5-13/h4-12,22H,1-3H3,(H,23,24)/b11-6+
InChIKeyNMAMXEVDBMNIPL-IZZDOVSWSA-N
MW372.44 g/mol
LogP4.25
Rot. Bonds7

About 2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid

2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid (PubChem CID 10067885) has the molecular formula C20H20O5S and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid
PubChem CID10067885
Molecular FormulaC20H20O5S
Molecular Weight372.44 g/mol
Exact Mass372.10
IUPAC Name2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(/C=C/C(=O)c2ccc(OC(C)(C)C(=O)O)cc2O)cc1
InChIInChI=1S/C20H20O5S/c1-20(2,19(23)24)25-14-7-10-16(18(22)12-14)17(21)11-6-13-4-8-15(26-3)9-5-13/h4-12,22H,1-3H3,(H,23,24)/b11-6+
InChIKeyNMAMXEVDBMNIPL-IZZDOVSWSA-N
XLogP4.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 10827074
2-[4-[(E)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]-2-methyl-N-oxopropanamide
CID 142847978
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 6440299
3-(4-ethylphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163408612
(E)-1-[2-hydroxy-4-(2-methylpropoxy)phenyl]-3-(4-methylphenyl)prop-2-en-1-one
CID 139078667
(E)-3-(4-tert-butylphenyl)-1-[2-hydroxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 19910204
3-(3,5-dimethoxyphenyl)-1-(2-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 74327076
2-methyl-2-[4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenyl]sulfanylpropanoic acid
CID 10317192
(E)-1,3-bis(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378556
2-[4-[3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethoxyphenoxy]-2-methylpropanoic acid
CID 85102437
2-[4-[(E)-3-(2,5-dihydroxyphenyl)-3-oxoprop-1-enyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 11485512
(E)-1-(2-hydroxy-4-methoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 146223481

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid (CID 10067885) is 2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(/C=C/C(=O)c2ccc(OC(C)(C)C(=O)O)cc2O)cc1.
What is the InChIKey of 2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is NMAMXEVDBMNIPL-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H20O5S/c1-20(2,19(23)24)25-14-7-10-16(18(22)12-14)17(21)11-6-13-4-8-15(26-3)9-5-13/h4-12,22H,1-3H3,(H,23,24)/b11-6+.
What are the key properties of 2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid?
2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 372.44 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-4-[(E)-3-(4-methylsulfanylphenyl)prop-2-enoyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10067885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).