3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one

C16H17NO2 — CID 3264586

IUPAC3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2ccc(N(C)C)cc2)o1
InChIInChI=1S/C16H17NO2/c1-12-4-11-16(19-12)15(18)10-7-13-5-8-14(9-6-13)17(2)3/h4-11H,1-3H3
InChIKeyXXURVONXIXWFJN-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.55
Rot. Bonds4

About 3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one

3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 3264586) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID3264586
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=Cc2ccc(N(C)C)cc2)o1
InChIInChI=1S/C16H17NO2/c1-12-4-11-16(19-12)15(18)10-7-13-5-8-14(9-6-13)17(2)3/h4-11H,1-3H3
InChIKeyXXURVONXIXWFJN-UHFFFAOYSA-N
XLogP3.55
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 5900716
CID 5900716
CID 7464118
CID 7464118
CID 5730576
CID 5730576
CID 53358203
CID 53358203
CID 5467627
CID 5467627
CID 44435176
CID 44435176
CID 44481772
CID 44481772
CID 44482047
CID 44482047
CID 44482048
CID 44482048
CID 5839634
CID 5839634
CID 44481774
CID 44481774
CID 744328
CID 744328

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one (CID 3264586) is 3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(C(=O)C=Cc2ccc(N(C)C)cc2)o1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is XXURVONXIXWFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-12-4-11-16(19-12)15(18)10-7-13-5-8-14(9-6-13)17(2)3/h4-11H,1-3H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one?
3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 255.32 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 3264586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).