(E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid

C19H17NO3 — CID 73347861

IUPAC(E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCN(C)c1ccc(-c2cc3cc(/C=C/C(=O)O)ccc3o2)cc1
InChIInChI=1S/C19H17NO3/c1-20(2)16-7-5-14(6-8-16)18-12-15-11-13(4-10-19(21)22)3-9-17(15)23-18/h3-12H,1-2H3,(H,21,22)/b10-4+
InChIKeyJXSALGZSTDCIJR-ONNFQVAWSA-N
MW307.35 g/mol
LogP4.26
Rot. Bonds4

About (E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid

(E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid (PubChem CID 73347861) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID73347861
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid
SMILESCN(C)c1ccc(-c2cc3cc(/C=C/C(=O)O)ccc3o2)cc1
InChIInChI=1S/C19H17NO3/c1-20(2)16-7-5-14(6-8-16)18-12-15-11-13(4-10-19(21)22)3-9-17(15)23-18/h3-12H,1-2H3,(H,21,22)/b10-4+
InChIKeyJXSALGZSTDCIJR-ONNFQVAWSA-N
XLogP4.26
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid (CID 73347861) is (E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid is CN(C)c1ccc(-c2cc3cc(/C=C/C(=O)O)ccc3o2)cc1.
What is the InChIKey of (E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is JXSALGZSTDCIJR-ONNFQVAWSA-N. The full InChI is InChI=1S/C19H17NO3/c1-20(2)16-7-5-14(6-8-16)18-12-15-11-13(4-10-19(21)22)3-9-17(15)23-18/h3-12H,1-2H3,(H,21,22)/b10-4+.
What are the key properties of (E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid?
(E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 307.35 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-(dimethylamino)phenyl]-1-benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 73347861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).