(3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one

C28H29NO5 — CID 134156704

IUPAC(3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one
SMILESCCN(Cc1ccccc1)Cc1ccc(/C=C2\COc3cc(OC)c(OC)cc3C2=O)cc1O
InChIInChI=1S/C28H29NO5/c1-4-29(16-19-8-6-5-7-9-19)17-21-11-10-20(13-24(21)30)12-22-18-34-25-15-27(33-3)26(32-2)14-23(25)28(22)31/h5-15,30H,4,16-18H2,1-3H3/b22-12+
InChIKeyYFUIDMSLKNEZJW-WSDLNYQXSA-N
MW459.54 g/mol
LogP5.09
Rot. Bonds8

About (3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one

(3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one (PubChem CID 134156704) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is (3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name(3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one
PubChem CID134156704
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name(3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one
SMILESCCN(Cc1ccccc1)Cc1ccc(/C=C2\COc3cc(OC)c(OC)cc3C2=O)cc1O
InChIInChI=1S/C28H29NO5/c1-4-29(16-19-8-6-5-7-9-19)17-21-11-10-20(13-24(21)30)12-22-18-34-25-15-27(33-3)26(32-2)14-23(25)28(22)31/h5-15,30H,4,16-18H2,1-3H3/b22-12+
InChIKeyYFUIDMSLKNEZJW-WSDLNYQXSA-N
XLogP5.09
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.09
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-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one?
The IUPAC name of (3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one (CID 134156704) is (3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one.
What is the SMILES notation for (3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one?
The canonical SMILES for (3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one is CCN(Cc1ccccc1)Cc1ccc(/C=C2\COc3cc(OC)c(OC)cc3C2=O)cc1O.
What is the InChIKey of (3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one?
The InChIKey is YFUIDMSLKNEZJW-WSDLNYQXSA-N. The full InChI is InChI=1S/C28H29NO5/c1-4-29(16-19-8-6-5-7-9-19)17-21-11-10-20(13-24(21)30)12-22-18-34-25-15-27(33-3)26(32-2)14-23(25)28(22)31/h5-15,30H,4,16-18H2,1-3H3/b22-12+.
What are the key properties of (3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one?
(3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one has a molecular weight of 459.54 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-[[benzyl(ethyl)amino]methyl]-3-hydroxyphenyl]methylidene]-6,7-dimethoxychromen-4-one is sourced from PubChem (CID 134156704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).