3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one

C20H17NO4 — CID 54707106

IUPAC3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C20H17NO4/c1-21(2)14-10-7-13(8-11-14)9-12-16(22)18-19(23)15-5-3-4-6-17(15)25-20(18)24/h3-12,23H,1-2H3/b12-9+
InChIKeyRGEZPZWWPVZCIT-FMIVXFBMSA-N
MW335.36 g/mol
LogP3.46
Rot. Bonds4

About 3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one

3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one (PubChem CID 54707106) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one
PubChem CID54707106
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C20H17NO4/c1-21(2)14-10-7-13(8-11-14)9-12-16(22)18-19(23)15-5-3-4-6-17(15)25-20(18)24/h3-12,23H,1-2H3/b12-9+
InChIKeyRGEZPZWWPVZCIT-FMIVXFBMSA-N
XLogP3.46
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one (CID 54707106) is 3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one is CN(C)c1ccc(/C=C/C(=O)c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one?
The InChIKey is RGEZPZWWPVZCIT-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H17NO4/c1-21(2)14-10-7-13(8-11-14)9-12-16(22)18-19(23)15-5-3-4-6-17(15)25-20(18)24/h3-12,23H,1-2H3/b12-9+.
What are the key properties of 3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one?
3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one has a molecular weight of 335.36 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54707106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).