2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid

C24H22N2O6 — CID 135290239

IUPAC2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)c(OCc2cccnc2)c1OC
InChIInChI=1S/C24H22N2O6/c1-30-20-11-9-17(22(23(20)31-2)32-15-16-6-5-13-25-14-16)10-12-21(27)26-19-8-4-3-7-18(19)24(28)29/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)/b12-10+
InChIKeyOSNRPVWWLRPZDA-ZRDIBKRKSA-N
MW434.45 g/mol
LogP4.03
Rot. Bonds9

About 2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid

2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid (PubChem CID 135290239) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is 2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
PubChem CID135290239
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC Name2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)c(OCc2cccnc2)c1OC
InChIInChI=1S/C24H22N2O6/c1-30-20-11-9-17(22(23(20)31-2)32-15-16-6-5-13-25-14-16)10-12-21(27)26-19-8-4-3-7-18(19)24(28)29/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)/b12-10+
InChIKeyOSNRPVWWLRPZDA-ZRDIBKRKSA-N
XLogP4.03
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid (CID 135290239) is 2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid is COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)c(OCc2cccnc2)c1OC.
What is the InChIKey of 2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid?
The InChIKey is OSNRPVWWLRPZDA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-30-20-11-9-17(22(23(20)31-2)32-15-16-6-5-13-25-14-16)10-12-21(27)26-19-8-4-3-7-18(19)24(28)29/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)/b12-10+.
What are the key properties of 2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid?
2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 434.45 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[3,4-dimethoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 135290239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).