ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate

C22H24N2O5 — CID 136752921

IUPACethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2noc3c(CN4CCCC4)c(O)ccc23)cc1
InChIInChI=1S/C22H24N2O5/c1-2-27-22(26)15-5-7-16(8-6-15)28-14-19-17-9-10-20(25)18(21(17)29-23-19)13-24-11-3-4-12-24/h5-10,25H,2-4,11-14H2,1H3
InChIKeyPOCDDRWXATYWAV-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.88
Rot. Bonds7

About ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate

ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate (PubChem CID 136752921) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate
PubChem CID136752921
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate
SMILESCCOC(=O)c1ccc(OCc2noc3c(CN4CCCC4)c(O)ccc23)cc1
InChIInChI=1S/C22H24N2O5/c1-2-27-22(26)15-5-7-16(8-6-15)28-14-19-17-9-10-20(25)18(21(17)29-23-19)13-24-11-3-4-12-24/h5-10,25H,2-4,11-14H2,1H3
InChIKeyPOCDDRWXATYWAV-UHFFFAOYSA-N
XLogP3.88
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate with MolForge

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Related Compounds

ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 40954795
ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275951
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
ethyl 1-[(3-chloro-7-hydroxy-4-oxochromen-8-yl)methyl]piperidine-3-carboxylate
CID 110275917
methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate
CID 6067645
ethyl 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 63862752
ethyl 4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoate
CID 60721315
4-ethyl-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 5417092
ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 7327705
ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520786
ethyl 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoate
CID 65416220
ethyl 4-[(2,3-dichlorophenyl)methoxy]benzoate
CID 107305560

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate?
The IUPAC name of ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate (CID 136752921) is ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate.
What is the SMILES notation for ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate?
The canonical SMILES for ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate is CCOC(=O)c1ccc(OCc2noc3c(CN4CCCC4)c(O)ccc23)cc1.
What is the InChIKey of ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate?
The InChIKey is POCDDRWXATYWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-2-27-22(26)15-5-7-16(8-6-15)28-14-19-17-9-10-20(25)18(21(17)29-23-19)13-24-11-3-4-12-24/h5-10,25H,2-4,11-14H2,1H3.
What are the key properties of ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate?
ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate has a molecular weight of 396.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate is sourced from PubChem (CID 136752921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).