3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid

C26H26ClNO4S — CID 56983072

IUPAC3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCOc2ccc(CSc3cccc(Cl)c3)nc2C=CC(=O)O)cc1
InChIInChI=1S/C26H26ClNO4S/c1-31-22-11-8-19(9-12-22)5-2-3-16-32-25-14-10-21(28-24(25)13-15-26(29)30)18-33-23-7-4-6-20(27)17-23/h4,6-15,17H,2-3,5,16,18H2,1H3,(H,29,30)
InChIKeyUNVQTYUHCBBHBR-UHFFFAOYSA-N
MW484.02 g/mol
LogP6.54
Rot. Bonds12

About 3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid

3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 56983072) has the molecular formula C26H26ClNO4S and a molecular weight of 484.02 g/mol. Its IUPAC name is 3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID56983072
Molecular FormulaC26H26ClNO4S
Molecular Weight484.02 g/mol
Exact Mass483.13
IUPAC Name3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCOc2ccc(CSc3cccc(Cl)c3)nc2C=CC(=O)O)cc1
InChIInChI=1S/C26H26ClNO4S/c1-31-22-11-8-19(9-12-22)5-2-3-16-32-25-14-10-21(28-24(25)13-15-26(29)30)18-33-23-7-4-6-20(27)17-23/h4,6-15,17H,2-3,5,16,18H2,1H3,(H,29,30)
InChIKeyUNVQTYUHCBBHBR-UHFFFAOYSA-N
XLogP6.54
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19027963
(E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19037969
methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate
CID 54480168
3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 57194798
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 10529082
lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate
CID 23671022
3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(1-methylimidazol-2-yl)methylsulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 67811287
3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid
CID 10325873
methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate
CID 10767837
3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 67792110
3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid
CID 67711250
3-[[6-[(E)-2-carboxylatoethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methoxy]benzoate
CID 23257863

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid (CID 56983072) is 3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCOc2ccc(CSc3cccc(Cl)c3)nc2C=CC(=O)O)cc1.
What is the InChIKey of 3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is UNVQTYUHCBBHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO4S/c1-31-22-11-8-19(9-12-22)5-2-3-16-32-25-14-10-21(28-24(25)13-15-26(29)30)18-33-23-7-4-6-20(27)17-23/h4,6-15,17H,2-3,5,16,18H2,1H3,(H,29,30).
What are the key properties of 3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 484.02 g/mol, XLogP of 6.54, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 56983072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).