[(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C26H25NO8 — CID 25020067

IUPAC[(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O/N=C2\Cc3cc4ccc(=O)oc4cc3OC2(C)C)cc(OC)c1OC
InChIInChI=1S/C26H25NO8/c1-26(2)22(13-17-12-16-7-9-23(28)33-18(16)14-19(17)34-26)27-35-24(29)8-6-15-10-20(30-3)25(32-5)21(11-15)31-4/h6-12,14H,13H2,1-5H3/b8-6+,27-22+
InChIKeyGMCBQOVRSIUTLM-UYVPSTCYSA-N
MW479.49 g/mol
LogP4.14
Rot. Bonds6

About [(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 25020067) has the molecular formula C26H25NO8 and a molecular weight of 479.49 g/mol. Its IUPAC name is [(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID25020067
Molecular FormulaC26H25NO8
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Name[(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O/N=C2\Cc3cc4ccc(=O)oc4cc3OC2(C)C)cc(OC)c1OC
InChIInChI=1S/C26H25NO8/c1-26(2)22(13-17-12-16-7-9-23(28)33-18(16)14-19(17)34-26)27-35-24(29)8-6-15-10-20(30-3)25(32-5)21(11-15)31-4/h6-12,14H,13H2,1-5H3/b8-6+,27-22+
InChIKeyGMCBQOVRSIUTLM-UYVPSTCYSA-N
XLogP4.14
TPSA105.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 25020067) is [(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O/N=C2\Cc3cc4ccc(=O)oc4cc3OC2(C)C)cc(OC)c1OC.
What is the InChIKey of [(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is GMCBQOVRSIUTLM-UYVPSTCYSA-N. The full InChI is InChI=1S/C26H25NO8/c1-26(2)22(13-17-12-16-7-9-23(28)33-18(16)14-19(17)34-26)27-35-24(29)8-6-15-10-20(30-3)25(32-5)21(11-15)31-4/h6-12,14H,13H2,1-5H3/b8-6+,27-22+.
What are the key properties of [(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 479.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,2-dimethyl-8-oxo-4H-pyrano[3,2-g]chromen-3-ylidene)amino] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 25020067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).