(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid

C31H37NO5S — CID 23257889

IUPAC(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CSc3cccc(OC)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C31H37NO5S/c1-35-26-16-13-24(14-17-26)10-7-5-3-4-6-8-21-37-30-19-15-25(32-29(30)18-20-31(33)34)23-38-28-12-9-11-27(22-28)36-2/h9,11-20,22H,3-8,10,21,23H2,1-2H3,(H,33,34)/b20-18+
InChIKeyOZBOUFMYIXXMMY-CZIZESTLSA-N
MW535.71 g/mol
LogP7.45
Rot. Bonds17

About (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid

(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 23257889) has the molecular formula C31H37NO5S and a molecular weight of 535.71 g/mol. Its IUPAC name is (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
PubChem CID23257889
Molecular FormulaC31H37NO5S
Molecular Weight535.71 g/mol
Exact Mass535.24
IUPAC Name(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CSc3cccc(OC)c3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C31H37NO5S/c1-35-26-16-13-24(14-17-26)10-7-5-3-4-6-8-21-37-30-19-15-25(32-29(30)18-20-31(33)34)23-38-28-12-9-11-27(22-28)36-2/h9,11-20,22H,3-8,10,21,23H2,1-2H3,(H,33,34)/b20-18+
InChIKeyOZBOUFMYIXXMMY-CZIZESTLSA-N
XLogP7.45
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.71
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid (CID 23257889) is (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCCCCCOc2ccc(CSc3cccc(OC)c3)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is OZBOUFMYIXXMMY-CZIZESTLSA-N. The full InChI is InChI=1S/C31H37NO5S/c1-35-26-16-13-24(14-17-26)10-7-5-3-4-6-8-21-37-30-19-15-25(32-29(30)18-20-31(33)34)23-38-28-12-9-11-27(22-28)36-2/h9,11-20,22H,3-8,10,21,23H2,1-2H3,(H,33,34)/b20-18+.
What are the key properties of (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 535.71 g/mol, XLogP of 7.45, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(3-methoxyphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 23257889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).