(E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid

C26H25NO5 — CID 135304433

IUPAC(E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCOc1cccc(COc2cc(/C=C/C(=O)O)cc(C(=O)NCCc3ccccc3)c2)c1
InChIInChI=1S/C26H25NO5/c1-31-23-9-5-8-21(16-23)18-32-24-15-20(10-11-25(28)29)14-22(17-24)26(30)27-13-12-19-6-3-2-4-7-19/h2-11,14-17H,12-13,18H2,1H3,(H,27,30)(H,28,29)/b11-10+
InChIKeySXQPGHOZPORZDS-ZHACJKMWSA-N
MW431.49 g/mol
LogP4.34
Rot. Bonds10

About (E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid

(E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 135304433) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID135304433
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name(E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCOc1cccc(COc2cc(/C=C/C(=O)O)cc(C(=O)NCCc3ccccc3)c2)c1
InChIInChI=1S/C26H25NO5/c1-31-23-9-5-8-21(16-23)18-32-24-15-20(10-11-25(28)29)14-22(17-24)26(30)27-13-12-19-6-3-2-4-7-19/h2-11,14-17H,12-13,18H2,1H3,(H,27,30)(H,28,29)/b11-10+
InChIKeySXQPGHOZPORZDS-ZHACJKMWSA-N
XLogP4.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.34
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)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid (CID 135304433) is (E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid is COc1cccc(COc2cc(/C=C/C(=O)O)cc(C(=O)NCCc3ccccc3)c2)c1.
What is the InChIKey of (E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is SXQPGHOZPORZDS-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H25NO5/c1-31-23-9-5-8-21(16-23)18-32-24-15-20(10-11-25(28)29)14-22(17-24)26(30)27-13-12-19-6-3-2-4-7-19/h2-11,14-17H,12-13,18H2,1H3,(H,27,30)(H,28,29)/b11-10+.
What are the key properties of (E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 431.49 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(3-methoxyphenyl)methoxy]-5-(2-phenylethylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 135304433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).