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

C30H35NO5S — CID 23257894

IUPAC(E)-3-[6-(benzenesulfinylmethyl)-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CS(=O)c3ccccc3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C30H35NO5S/c1-35-26-17-14-24(15-18-26)11-7-4-2-3-5-10-22-36-29-20-16-25(31-28(29)19-21-30(32)33)23-37(34)27-12-8-6-9-13-27/h6,8-9,12-21H,2-5,7,10-11,22-23H2,1H3,(H,32,33)/b21-19+
InChIKeyTVIQQYHCTWKNSI-XUTLUUPISA-N
MW521.68 g/mol
LogP6.46
Rot. Bonds16

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

(E)-3-[6-(benzenesulfinylmethyl)-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 23257894) has the molecular formula C30H35NO5S and a molecular weight of 521.68 g/mol. Its IUPAC name is (E)-3-[6-(benzenesulfinylmethyl)-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(benzenesulfinylmethyl)-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID23257894
Molecular FormulaC30H35NO5S
Molecular Weight521.68 g/mol
Exact Mass521.22
IUPAC Name(E)-3-[6-(benzenesulfinylmethyl)-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(CS(=O)c3ccccc3)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C30H35NO5S/c1-35-26-17-14-24(15-18-26)11-7-4-2-3-5-10-22-36-29-20-16-25(31-28(29)19-21-30(32)33)23-37(34)27-12-8-6-9-13-27/h6,8-9,12-21H,2-5,7,10-11,22-23H2,1H3,(H,32,33)/b21-19+
InChIKeyTVIQQYHCTWKNSI-XUTLUUPISA-N
XLogP6.46
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 56.46
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-[6-(benzenesulfinylmethyl)-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(benzenesulfinylmethyl)-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid (CID 23257894) is (E)-3-[6-(benzenesulfinylmethyl)-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(benzenesulfinylmethyl)-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(benzenesulfinylmethyl)-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCCCCCOc2ccc(CS(=O)c3ccccc3)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[6-(benzenesulfinylmethyl)-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is TVIQQYHCTWKNSI-XUTLUUPISA-N. The full InChI is InChI=1S/C30H35NO5S/c1-35-26-17-14-24(15-18-26)11-7-4-2-3-5-10-22-36-29-20-16-25(31-28(29)19-21-30(32)33)23-37(34)27-12-8-6-9-13-27/h6,8-9,12-21H,2-5,7,10-11,22-23H2,1H3,(H,32,33)/b21-19+.
What are the key properties of (E)-3-[6-(benzenesulfinylmethyl)-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(benzenesulfinylmethyl)-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 521.68 g/mol, XLogP of 6.46, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(benzenesulfinylmethyl)-3-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 23257894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).