(E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid

C23H26ClNO5S — CID 59899958

IUPAC(E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid
SMILESCCc1c(S/C=C/C(=O)O)cc(NC(=O)C(CC)Oc2ccc(C)cc2C)c(O)c1Cl
InChIInChI=1S/C23H26ClNO5S/c1-5-15-19(31-10-9-20(26)27)12-16(22(28)21(15)24)25-23(29)17(6-2)30-18-8-7-13(3)11-14(18)4/h7-12,17,28H,5-6H2,1-4H3,(H,25,29)(H,26,27)/b10-9+
InChIKeyXVVLSUHXKCUHAK-MDZDMXLPSA-N
MW463.98 g/mol
LogP5.71
Rot. Bonds9

About (E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid

(E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid (PubChem CID 59899958) has the molecular formula C23H26ClNO5S and a molecular weight of 463.98 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid
PubChem CID59899958
Molecular FormulaC23H26ClNO5S
Molecular Weight463.98 g/mol
Exact Mass463.12
IUPAC Name(E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid
SMILESCCc1c(S/C=C/C(=O)O)cc(NC(=O)C(CC)Oc2ccc(C)cc2C)c(O)c1Cl
InChIInChI=1S/C23H26ClNO5S/c1-5-15-19(31-10-9-20(26)27)12-16(22(28)21(15)24)25-23(29)17(6-2)30-18-8-7-13(3)11-14(18)4/h7-12,17,28H,5-6H2,1-4H3,(H,25,29)(H,26,27)/b10-9+
InChIKeyXVVLSUHXKCUHAK-MDZDMXLPSA-N
XLogP5.71
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.98
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,4-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 99133066
N-(3,5-dichloro-2-hydroxy-4-methylphenyl)-2-(2-ethyl-4-methylphenoxy)butanamide
CID 18716695
2-(2,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 132651179
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 53288910
2-(2,4-ditert-butylphenoxy)-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)butanamide
CID 101164913
2-(2,4-dimethylphenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 53288935
2-(2,4-dimethylphenoxy)-N-ethylbutanamide
CID 53289122
(2R)-2-(2,4-dimethylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133094
(2R)-2-(2-chlorophenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 30396975
2-(2,4-dimethylphenoxy)-N-propylbutanamide
CID 20682013
2-(2,4-dimethylphenoxy)-N-propan-2-ylbutanamide
CID 53289143
2-(2,4-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)butanamide
CID 132652338

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid (CID 59899958) is (E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid is CCc1c(S/C=C/C(=O)O)cc(NC(=O)C(CC)Oc2ccc(C)cc2C)c(O)c1Cl.
What is the InChIKey of (E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid?
The InChIKey is XVVLSUHXKCUHAK-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H26ClNO5S/c1-5-15-19(31-10-9-20(26)27)12-16(22(28)21(15)24)25-23(29)17(6-2)30-18-8-7-13(3)11-14(18)4/h7-12,17,28H,5-6H2,1-4H3,(H,25,29)(H,26,27)/b10-9+.
What are the key properties of (E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid?
(E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid has a molecular weight of 463.98 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]-2-ethyl-4-hydroxyphenyl]sulfanylprop-2-enoic acid is sourced from PubChem (CID 59899958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).