(E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid

C26H27NO4S — CID 10694814

IUPAC(E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCOc2ccc(CSc3ccccc3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C26H27NO4S/c1-30-22-13-10-20(11-14-22)7-5-6-18-31-25-16-12-21(27-24(25)15-17-26(28)29)19-32-23-8-3-2-4-9-23/h2-4,8-17H,5-7,18-19H2,1H3,(H,28,29)/b17-15+
InChIKeyVLDLZNMMJZDXGG-BMRADRMJSA-N
MW449.57 g/mol
LogP5.88
Rot. Bonds12

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

(E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid (PubChem CID 10694814) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid
PubChem CID10694814
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Name(E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCOc2ccc(CSc3ccccc3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C26H27NO4S/c1-30-22-13-10-20(11-14-22)7-5-6-18-31-25-16-12-21(27-24(25)15-17-26(28)29)19-32-23-8-3-2-4-9-23/h2-4,8-17H,5-7,18-19H2,1H3,(H,28,29)/b17-15+
InChIKeyVLDLZNMMJZDXGG-BMRADRMJSA-N
XLogP5.88
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.88
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid (CID 10694814) is (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCOc2ccc(CSc3ccccc3)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid?
The InChIKey is VLDLZNMMJZDXGG-BMRADRMJSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-30-22-13-10-20(11-14-22)7-5-6-18-31-25-16-12-21(27-24(25)15-17-26(28)29)19-32-23-8-3-2-4-9-23/h2-4,8-17H,5-7,18-19H2,1H3,(H,28,29)/b17-15+.
What are the key properties of (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid?
(E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid has a molecular weight of 449.57 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 10694814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).