lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate

C26H24Cl2LiNO4S — CID 23671022

IUPAClithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate
SMILESCOc1ccc(CCCCOc2ccc(CSc3c(Cl)cccc3Cl)nc2/C=C/C(=O)[O-])cc1.[Li+]
InChIInChI=1S/C26H25Cl2NO4S.Li/c1-32-20-11-8-18(9-12-20)5-2-3-16-33-24-14-10-19(29-23(24)13-15-25(30)31)17-34-26-21(27)6-4-7-22(26)28;/h4,6-15H,2-3,5,16-17H2,1H3,(H,30,31);/q;+1/p-1/b15-13+;
InChIKeyHIXNXLBTDNVOBH-GVYCEHEKSA-M
MW524.40 g/mol
LogP2.86
Rot. Bonds12

About lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate

lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate (PubChem CID 23671022) has the molecular formula C26H24Cl2LiNO4S and a molecular weight of 524.40 g/mol. Its IUPAC name is lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namelithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate
PubChem CID23671022
Molecular FormulaC26H24Cl2LiNO4S
Molecular Weight524.40 g/mol
Exact Mass523.10
IUPAC Namelithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate
SMILESCOc1ccc(CCCCOc2ccc(CSc3c(Cl)cccc3Cl)nc2/C=C/C(=O)[O-])cc1.[Li+]
InChIInChI=1S/C26H25Cl2NO4S.Li/c1-32-20-11-8-18(9-12-20)5-2-3-16-33-24-14-10-19(29-23(24)13-15-25(30)31)17-34-26-21(27)6-4-7-22(26)28;/h4,6-15H,2-3,5,16-17H2,1H3,(H,30,31);/q;+1/p-1/b15-13+;
InChIKeyHIXNXLBTDNVOBH-GVYCEHEKSA-M
XLogP2.86
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.40
LogP ≤ 52.86
H-Bond Donors ≤ 50
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 lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate?
The IUPAC name of lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate (CID 23671022) is lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate?
The canonical SMILES for lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate is COc1ccc(CCCCOc2ccc(CSc3c(Cl)cccc3Cl)nc2/C=C/C(=O)[O-])cc1.[Li+].
What is the InChIKey of lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate?
The InChIKey is HIXNXLBTDNVOBH-GVYCEHEKSA-M. The full InChI is InChI=1S/C26H25Cl2NO4S.Li/c1-32-20-11-8-18(9-12-20)5-2-3-16-33-24-14-10-19(29-23(24)13-15-25(30)31)17-34-26-21(27)6-4-7-22(26)28;/h4,6-15H,2-3,5,16-17H2,1H3,(H,30,31);/q;+1/p-1/b15-13+;.
What are the key properties of lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate?
lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate has a molecular weight of 524.40 g/mol, XLogP of 2.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 23671022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).