3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid

C32H37F3N2O8S — CID 67833485

IUPAC3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(OCc3ccc(OC)c(NS(=O)(=O)C(F)(F)F)c3)nc2C=CC(=O)O)cc1
InChIInChI=1S/C32H37F3N2O8S/c1-42-25-13-10-23(11-14-25)9-7-5-3-4-6-8-20-44-29-17-18-30(36-26(29)15-19-31(38)39)45-22-24-12-16-28(43-2)27(21-24)37-46(40,41)32(33,34)35/h10-19,21,37H,3-9,20,22H2,1-2H3,(H,38,39)
InChIKeyJZSRQFAKJDDCCS-UHFFFAOYSA-N
MW666.72 g/mol
LogP7.00
Rot. Bonds19

About 3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid

3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 67833485) has the molecular formula C32H37F3N2O8S and a molecular weight of 666.72 g/mol. Its IUPAC name is 3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID67833485
Molecular FormulaC32H37F3N2O8S
Molecular Weight666.72 g/mol
Exact Mass666.22
IUPAC Name3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCCCCCOc2ccc(OCc3ccc(OC)c(NS(=O)(=O)C(F)(F)F)c3)nc2C=CC(=O)O)cc1
InChIInChI=1S/C32H37F3N2O8S/c1-42-25-13-10-23(11-14-25)9-7-5-3-4-6-8-20-44-29-17-18-30(36-26(29)15-19-31(38)39)45-22-24-12-16-28(43-2)27(21-24)37-46(40,41)32(33,34)35/h10-19,21,37H,3-9,20,22H2,1-2H3,(H,38,39)
InChIKeyJZSRQFAKJDDCCS-UHFFFAOYSA-N
XLogP7.00
TPSA133.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.72
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid (CID 67833485) is 3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCCCCCOc2ccc(OCc3ccc(OC)c(NS(=O)(=O)C(F)(F)F)c3)nc2C=CC(=O)O)cc1.
What is the InChIKey of 3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is JZSRQFAKJDDCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O8S/c1-42-25-13-10-23(11-14-25)9-7-5-3-4-6-8-20-44-29-17-18-30(36-26(29)15-19-31(38)39)45-22-24-12-16-28(43-2)27(21-24)37-46(40,41)32(33,34)35/h10-19,21,37H,3-9,20,22H2,1-2H3,(H,38,39).
What are the key properties of 3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid?
3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 666.72 g/mol, XLogP of 7.00, 19 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[8-(4-methoxyphenyl)octoxy]-6-[[4-methoxy-3-(trifluoromethylsulfonylamino)phenyl]methoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 67833485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).