4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde

C30H27NO3 — CID 139577662

IUPAC4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde
SMILESCCc1c(/C=C/c2ccc(/C=C/c3ccc(C=O)cc3)cc2)c(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C30H27NO3/c1-4-26-27-18-16-25(31(2)3)19-29(27)34-30(33)28(26)17-15-23-9-7-21(8-10-23)5-6-22-11-13-24(20-32)14-12-22/h5-20H,4H2,1-3H3/b6-5+,17-15+
InChIKeyRVFZSDPDSOXZIR-OJBURCBUSA-N
MW449.55 g/mol
LogP6.57
Rot. Bonds7

About 4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde

4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde (PubChem CID 139577662) has the molecular formula C30H27NO3 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde
PubChem CID139577662
Molecular FormulaC30H27NO3
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde
SMILESCCc1c(/C=C/c2ccc(/C=C/c3ccc(C=O)cc3)cc2)c(=O)oc2cc(N(C)C)ccc12
InChIInChI=1S/C30H27NO3/c1-4-26-27-18-16-25(31(2)3)19-29(27)34-30(33)28(26)17-15-23-9-7-21(8-10-23)5-6-22-11-13-24(20-32)14-12-22/h5-20H,4H2,1-3H3/b6-5+,17-15+
InChIKeyRVFZSDPDSOXZIR-OJBURCBUSA-N
XLogP6.57
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(diethylamino)-3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-4-propan-2-ylchromen-2-one
CID 163232830
(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
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
5,11-bis(dimethylamino)-16-oxo-8,15-dioxatetracyclo[15.4.0.02,7.09,14]henicosa-1(17),2(7),3,5,9(14),10,12,18,20-nonaene-19-carbaldehyde
CID 138706292
sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate
CID 153320929
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
3-bromo-7-(dimethylamino)-4-methylchromen-2-one
CID 121011345
7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one
CID 123988591
4-[2-[4-[4-[2-(4-formylphenyl)ethenyl]-N-[4-[2-(4-formylphenyl)ethenyl]phenyl]anilino]phenyl]ethenyl]benzaldehyde
CID 85434462
4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 139179786
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-7-hydroxychromen-2-one
CID 15683779
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde?
The IUPAC name of 4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde (CID 139577662) is 4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde?
The canonical SMILES for 4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde is CCc1c(/C=C/c2ccc(/C=C/c3ccc(C=O)cc3)cc2)c(=O)oc2cc(N(C)C)ccc12.
What is the InChIKey of 4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde?
The InChIKey is RVFZSDPDSOXZIR-OJBURCBUSA-N. The full InChI is InChI=1S/C30H27NO3/c1-4-26-27-18-16-25(31(2)3)19-29(27)34-30(33)28(26)17-15-23-9-7-21(8-10-23)5-6-22-11-13-24(20-32)14-12-22/h5-20H,4H2,1-3H3/b6-5+,17-15+.
What are the key properties of 4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde?
4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde has a molecular weight of 449.55 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(E)-2-[7-(dimethylamino)-4-ethyl-2-oxochromen-3-yl]ethenyl]phenyl]ethenyl]benzaldehyde is sourced from PubChem (CID 139577662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).