(3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one

C23H27NO5 — CID 134144370

IUPAC(3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one
SMILESCCN(CC)Cc1c(O)cccc1/C=C1\COc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C23H27NO5/c1-5-24(6-2)13-18-15(8-7-9-19(18)25)10-16-14-29-20-12-22(28-4)21(27-3)11-17(20)23(16)26/h7-12,25H,5-6,13-14H2,1-4H3/b16-10+
InChIKeyMBCXELJBKPVSPV-MHWRWJLKSA-N
MW397.47 g/mol
LogP3.91
Rot. Bonds7

About (3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one

(3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one (PubChem CID 134144370) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name(3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one
PubChem CID134144370
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one
SMILESCCN(CC)Cc1c(O)cccc1/C=C1\COc2cc(OC)c(OC)cc2C1=O
InChIInChI=1S/C23H27NO5/c1-5-24(6-2)13-18-15(8-7-9-19(18)25)10-16-14-29-20-12-22(28-4)21(27-3)11-17(20)23(16)26/h7-12,25H,5-6,13-14H2,1-4H3/b16-10+
InChIKeyMBCXELJBKPVSPV-MHWRWJLKSA-N
XLogP3.91
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one?
The IUPAC name of (3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one (CID 134144370) is (3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one.
What is the SMILES notation for (3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one?
The canonical SMILES for (3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one is CCN(CC)Cc1c(O)cccc1/C=C1\COc2cc(OC)c(OC)cc2C1=O.
What is the InChIKey of (3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one?
The InChIKey is MBCXELJBKPVSPV-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H27NO5/c1-5-24(6-2)13-18-15(8-7-9-19(18)25)10-16-14-29-20-12-22(28-4)21(27-3)11-17(20)23(16)26/h7-12,25H,5-6,13-14H2,1-4H3/b16-10+.
What are the key properties of (3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one?
(3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one has a molecular weight of 397.47 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(diethylaminomethyl)-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one is sourced from PubChem (CID 134144370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).