[(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate

C20H21NO7 — CID 5347342

IUPAC[(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate
SMILESCOc1ccc2c(c1)OCC/C2=N\OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H21NO7/c1-23-13-5-6-14-15(7-8-27-16(14)11-13)21-28-20(22)12-9-17(24-2)19(26-4)18(10-12)25-3/h5-6,9-11H,7-8H2,1-4H3/b21-15+
InChIKeyGFJYFBPNPGONOB-RCCKNPSSSA-N
MW387.39 g/mol
LogP3.06
Rot. Bonds6

About [(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate

[(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate (PubChem CID 5347342) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is [(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate
PubChem CID5347342
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name[(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate
SMILESCOc1ccc2c(c1)OCC/C2=N\OC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H21NO7/c1-23-13-5-6-14-15(7-8-27-16(14)11-13)21-28-20(22)12-9-17(24-2)19(26-4)18(10-12)25-3/h5-6,9-11H,7-8H2,1-4H3/b21-15+
InChIKeyGFJYFBPNPGONOB-RCCKNPSSSA-N
XLogP3.06
TPSA84.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate (CID 5347342) is [(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate is COc1ccc2c(c1)OCC/C2=N\OC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of [(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate?
The InChIKey is GFJYFBPNPGONOB-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H21NO7/c1-23-13-5-6-14-15(7-8-27-16(14)11-13)21-28-20(22)12-9-17(24-2)19(26-4)18(10-12)25-3/h5-6,9-11H,7-8H2,1-4H3/b21-15+.
What are the key properties of [(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate?
[(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate has a molecular weight of 387.39 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(7-methoxy-2,3-dihydrochromen-4-ylidene)amino] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 5347342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).