7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one

C26H32N2O2 — CID 163232830

IUPAC7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one
SMILESCCN(CC)c1ccc2c(C(C)C)c(/C=C/c3ccc(N(C)C)cc3)c(=O)oc2c1
InChIInChI=1S/C26H32N2O2/c1-7-28(8-2)21-14-16-22-24(17-21)30-26(29)23(25(22)18(3)4)15-11-19-9-12-20(13-10-19)27(5)6/h9-18H,7-8H2,1-6H3/b15-11+
InChIKeyFMQTUXFAJIJATD-RVDMUPIBSA-N
MW404.55 g/mol
LogP6.00
Rot. Bonds7

About 7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one

7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one (PubChem CID 163232830) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one
PubChem CID163232830
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one
SMILESCCN(CC)c1ccc2c(C(C)C)c(/C=C/c3ccc(N(C)C)cc3)c(=O)oc2c1
InChIInChI=1S/C26H32N2O2/c1-7-28(8-2)21-14-16-22-24(17-21)30-26(29)23(25(22)18(3)4)15-11-19-9-12-20(13-10-19)27(5)6/h9-18H,7-8H2,1-6H3/b15-11+
InChIKeyFMQTUXFAJIJATD-RVDMUPIBSA-N
XLogP6.00
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.00
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'}

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Related Compounds

7-(diethylamino)-4-propan-2-yl-3-[(E)-2-(1,3-thiazol-2-yl)ethenyl]chromen-2-one
CID 163232820
4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde
CID 139577662
3-[(E)-2-[(4E)-4-[cyano(isocyano)methylidene]-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyran-2-yl]ethenyl]-7-(diethylamino)-2-oxochromene-4-carbonitrile
CID 23385437
7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one
CID 123988591
4-[2-[4-(diethylamino)phenyl]ethenyl]-N,N-dimethylaniline
CID 71427638
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669
(E)-3-[4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 146187399
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865
2-cyano-3-[4-[(E)-2-[4-[(E)-2-[7-(dipropylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 139577747
3-bromo-4-chloro-7-(diethylamino)chromen-2-one
CID 648878
4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 139179786
3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 155705083

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one (CID 163232830) is 7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one is CCN(CC)c1ccc2c(C(C)C)c(/C=C/c3ccc(N(C)C)cc3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one?
The InChIKey is FMQTUXFAJIJATD-RVDMUPIBSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-7-28(8-2)21-14-16-22-24(17-21)30-26(29)23(25(22)18(3)4)15-11-19-9-12-20(13-10-19)27(5)6/h9-18H,7-8H2,1-6H3/b15-11+.
What are the key properties of 7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one?
7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one has a molecular weight of 404.55 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one is sourced from PubChem (CID 163232830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).