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

C25H29NO3 — CID 66573542

IUPAC(E)-3-[4-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1
InChIInChI=1S/C25H29NO3/c1-6-26(7-2)19-11-8-18(9-12-19)10-14-22(27)20-13-15-23(28-5)21-16-17-25(3,4)29-24(20)21/h8-17H,6-7H2,1-5H3/b14-10+
InChIKeyLDUBITXKELNBHY-GXDHUFHOSA-N
MW391.51 g/mol
LogP5.62
Rot. Bonds7

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

(E)-3-[4-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (PubChem CID 66573542) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is (E)-3-[4-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
PubChem CID66573542
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name(E)-3-[4-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one
SMILESCCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1
InChIInChI=1S/C25H29NO3/c1-6-26(7-2)19-11-8-18(9-12-19)10-14-22(27)20-13-15-23(28-5)21-16-17-25(3,4)29-24(20)21/h8-17H,6-7H2,1-5H3/b14-10+
InChIKeyLDUBITXKELNBHY-GXDHUFHOSA-N
XLogP5.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.62
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-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one (CID 66573542) is (E)-3-[4-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1.
What is the InChIKey of (E)-3-[4-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
The InChIKey is LDUBITXKELNBHY-GXDHUFHOSA-N. The full InChI is InChI=1S/C25H29NO3/c1-6-26(7-2)19-11-8-18(9-12-19)10-14-22(27)20-13-15-23(28-5)21-16-17-25(3,4)29-24(20)21/h8-17H,6-7H2,1-5H3/b14-10+.
What are the key properties of (E)-3-[4-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one?
(E)-3-[4-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one has a molecular weight of 391.51 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(diethylamino)phenyl]-1-(5-methoxy-2,2-dimethylchromen-8-yl)prop-2-en-1-one is sourced from PubChem (CID 66573542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).