[2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate

C21H17ClN2O5 — CID 132569968

IUPAC[2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate
SMILESCCCC(=O)OCc1cc(=O)oc2cc3oc(-c4ccc(Cl)c(N)c4)nc3cc12
InChIInChI=1S/C21H17ClN2O5/c1-2-3-19(25)27-10-12-7-20(26)28-17-9-18-16(8-13(12)17)24-21(29-18)11-4-5-14(22)15(23)6-11/h4-9H,2-3,10,23H2,1H3
InChIKeyJOCFTHDAHNGFJG-UHFFFAOYSA-N
MW412.83 g/mol
LogP4.68
Rot. Bonds5

About [2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate

[2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate (PubChem CID 132569968) has the molecular formula C21H17ClN2O5 and a molecular weight of 412.83 g/mol. Its IUPAC name is [2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate.

Molecular Properties

Compound Name[2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate
PubChem CID132569968
Molecular FormulaC21H17ClN2O5
Molecular Weight412.83 g/mol
Exact Mass412.08
IUPAC Name[2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate
SMILESCCCC(=O)OCc1cc(=O)oc2cc3oc(-c4ccc(Cl)c(N)c4)nc3cc12
InChIInChI=1S/C21H17ClN2O5/c1-2-3-19(25)27-10-12-7-20(26)28-17-9-18-16(8-13(12)17)24-21(29-18)11-4-5-14(22)15(23)6-11/h4-9H,2-3,10,23H2,1H3
InChIKeyJOCFTHDAHNGFJG-UHFFFAOYSA-N
XLogP4.68
TPSA108.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6-oxo-2-phenylpyrano[3,2-f][1,3]benzoxazol-8-yl)methyl butanoate
CID 132569964
2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 735973
2-chloro-5-[5-[(2R)-pentan-2-yl]-1,3-benzoxazol-2-yl]aniline
CID 960798
[4-amino-5-(1,3-benzoxazol-2-yl)-6-chloro-2-pyridinyl] butanoate
CID 174452571
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 3-(carbamoylamino)propanoate
CID 39967300
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704
2-chloro-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)aniline
CID 28692665
(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 46825859
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
ethyl 2-[2-chloro-4-(5-phenyl-1,3-benzoxazol-2-yl)phenyl]acetate
CID 50850782
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 2-(4-chlorophenyl)acetate
CID 8579219

Frequently Asked Questions

What is the IUPAC name of [2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate?
The IUPAC name of [2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate (CID 132569968) is [2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate.
What is the SMILES notation for [2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate?
The canonical SMILES for [2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate is CCCC(=O)OCc1cc(=O)oc2cc3oc(-c4ccc(Cl)c(N)c4)nc3cc12.
What is the InChIKey of [2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate?
The InChIKey is JOCFTHDAHNGFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O5/c1-2-3-19(25)27-10-12-7-20(26)28-17-9-18-16(8-13(12)17)24-21(29-18)11-4-5-14(22)15(23)6-11/h4-9H,2-3,10,23H2,1H3.
What are the key properties of [2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate?
[2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate has a molecular weight of 412.83 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-amino-4-chlorophenyl)-6-oxopyrano[3,2-f][1,3]benzoxazol-8-yl]methyl butanoate is sourced from PubChem (CID 132569968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).