(E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid

C22H18N2O4 — CID 22148075

IUPAC(E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(OCc2ccccn2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H18N2O4/c25-21(17-6-2-1-3-7-17)24-20(22(26)27)14-16-9-11-19(12-10-16)28-15-18-8-4-5-13-23-18/h1-14H,15H2,(H,24,25)(H,26,27)/b20-14+
InChIKeyMYMPRAKRSNWZIX-XSFVSMFZSA-N
MW374.40 g/mol
LogP3.52
Rot. Bonds7

About (E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid

(E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid (PubChem CID 22148075) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is (E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
PubChem CID22148075
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name(E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(OCc2ccccn2)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C22H18N2O4/c25-21(17-6-2-1-3-7-17)24-20(22(26)27)14-16-9-11-19(12-10-16)28-15-18-8-4-5-13-23-18/h1-14H,15H2,(H,24,25)(H,26,27)/b20-14+
InChIKeyMYMPRAKRSNWZIX-XSFVSMFZSA-N
XLogP3.52
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid (CID 22148075) is (E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(OCc2ccccn2)cc1)NC(=O)c1ccccc1.
What is the InChIKey of (E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid?
The InChIKey is MYMPRAKRSNWZIX-XSFVSMFZSA-N. The full InChI is InChI=1S/C22H18N2O4/c25-21(17-6-2-1-3-7-17)24-20(22(26)27)14-16-9-11-19(12-10-16)28-15-18-8-4-5-13-23-18/h1-14H,15H2,(H,24,25)(H,26,27)/b20-14+.
What are the key properties of (E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid?
(E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid has a molecular weight of 374.40 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-benzamido-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 22148075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).