(E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one

C23H25NO3 — CID 66573539

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C23H25NO3/c1-23(2)15-14-19-21(26-5)13-11-18(22(19)27-23)20(25)12-8-16-6-9-17(10-7-16)24(3)4/h6-15H,1-5H3/b12-8+
InChIKeyPIIMRZNFSPHJSW-XYOKQWHBSA-N
MW363.46 g/mol
LogP4.84
Rot. Bonds5

About (E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (PubChem CID 66573539) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
PubChem CID66573539
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
SMILESCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C23H25NO3/c1-23(2)15-14-19-21(26-5)13-11-18(22(19)27-23)20(25)12-8-16-6-9-17(10-7-16)24(3)4/h6-15H,1-5H3/b12-8+
InChIKeyPIIMRZNFSPHJSW-XYOKQWHBSA-N
XLogP4.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.84
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (CID 66573539) is (E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is COc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c2c1C=CC(C)(C)O2.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The InChIKey is PIIMRZNFSPHJSW-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H25NO3/c1-23(2)15-14-19-21(26-5)13-11-18(22(19)27-23)20(25)12-8-16-6-9-17(10-7-16)24(3)4/h6-15H,1-5H3/b12-8+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one has a molecular weight of 363.46 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is sourced from PubChem (CID 66573539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).