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

C20H17NO3 — CID 3731386

IUPAC3-[3-[4-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
SMILESCN(C)c1ccc(C=CC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C20H17NO3/c1-21(2)16-10-7-14(8-11-16)9-12-18(22)17-13-15-5-3-4-6-19(15)24-20(17)23/h3-13H,1-2H3
InChIKeyYXAFTEQUCQIHOC-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.76
Rot. Bonds4

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

3-[3-[4-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one (PubChem CID 3731386) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[3-[4-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[3-[4-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
PubChem CID3731386
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name3-[3-[4-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
SMILESCN(C)c1ccc(C=CC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C20H17NO3/c1-21(2)16-10-7-14(8-11-16)9-12-18(22)17-13-15-5-3-4-6-19(15)24-20(17)23/h3-13H,1-2H3
InChIKeyYXAFTEQUCQIHOC-UHFFFAOYSA-N
XLogP3.76
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-[4-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[3-[4-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one (CID 3731386) is 3-[3-[4-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[3-[4-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[3-[4-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one is CN(C)c1ccc(C=CC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-[3-[4-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one?
The InChIKey is YXAFTEQUCQIHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c1-21(2)16-10-7-14(8-11-16)9-12-18(22)17-13-15-5-3-4-6-19(15)24-20(17)23/h3-13H,1-2H3.
What are the key properties of 3-[3-[4-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one?
3-[3-[4-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one has a molecular weight of 319.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 3731386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).