prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate

C26H21NO5 — CID 170609708

IUPACprop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate
SMILESC=CCOC(=O)c1cccc(COc2ccc3cc(-c4ccc(N)cc4)c(=O)oc3c2)c1
InChIInChI=1S/C26H21NO5/c1-2-12-30-25(28)20-5-3-4-17(13-20)16-31-22-11-8-19-14-23(26(29)32-24(19)15-22)18-6-9-21(27)10-7-18/h2-11,13-15H,1,12,16,27H2
InChIKeyBQMONQFCTNHFHY-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.96
Rot. Bonds7

About prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate

prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate (PubChem CID 170609708) has the molecular formula C26H21NO5 and a molecular weight of 427.46 g/mol. Its IUPAC name is prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate
PubChem CID170609708
Molecular FormulaC26H21NO5
Molecular Weight427.46 g/mol
Exact Mass427.14
IUPAC Nameprop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate
SMILESC=CCOC(=O)c1cccc(COc2ccc3cc(-c4ccc(N)cc4)c(=O)oc3c2)c1
InChIInChI=1S/C26H21NO5/c1-2-12-30-25(28)20-5-3-4-17(13-20)16-31-22-11-8-19-14-23(26(29)32-24(19)15-22)18-6-9-21(27)10-7-18/h2-11,13-15H,1,12,16,27H2
InChIKeyBQMONQFCTNHFHY-UHFFFAOYSA-N
XLogP4.96
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate?
The IUPAC name of prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate (CID 170609708) is prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate.
What is the SMILES notation for prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate?
The canonical SMILES for prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate is C=CCOC(=O)c1cccc(COc2ccc3cc(-c4ccc(N)cc4)c(=O)oc3c2)c1.
What is the InChIKey of prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate?
The InChIKey is BQMONQFCTNHFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO5/c1-2-12-30-25(28)20-5-3-4-17(13-20)16-31-22-11-8-19-14-23(26(29)32-24(19)15-22)18-6-9-21(27)10-7-18/h2-11,13-15H,1,12,16,27H2.
What are the key properties of prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate?
prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate has a molecular weight of 427.46 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3-[[3-(4-aminophenyl)-2-oxochromen-7-yl]oxymethyl]benzoate is sourced from PubChem (CID 170609708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).