methyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate

C27H24N2O5 — CID 44562491

IUPACmethyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate
SMILESCOC(=O)c1cc(N)cc(-c2cccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c2)c1
InChIInChI=1S/C27H24N2O5/c1-32-27(31)20-13-19(14-21(28)15-20)17-4-2-5-18(12-17)22-6-3-7-23-24(30)16-25(34-26(22)23)29-8-10-33-11-9-29/h2-7,12-16H,8-11,28H2,1H3
InChIKeyBZWYMQWEVFHANV-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.33
Rot. Bonds4

About methyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate

methyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate (PubChem CID 44562491) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is methyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate
PubChem CID44562491
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Namemethyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate
SMILESCOC(=O)c1cc(N)cc(-c2cccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c2)c1
InChIInChI=1S/C27H24N2O5/c1-32-27(31)20-13-19(14-21(28)15-20)17-4-2-5-18(12-17)22-6-3-7-23-24(30)16-25(34-26(22)23)29-8-10-33-11-9-29/h2-7,12-16H,8-11,28H2,1H3
InChIKeyBZWYMQWEVFHANV-UHFFFAOYSA-N
XLogP4.33
TPSA95.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate?
The IUPAC name of methyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate (CID 44562491) is methyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate.
What is the SMILES notation for methyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate?
The canonical SMILES for methyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate is COC(=O)c1cc(N)cc(-c2cccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c2)c1.
What is the InChIKey of methyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate?
The InChIKey is BZWYMQWEVFHANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-32-27(31)20-13-19(14-21(28)15-20)17-4-2-5-18(12-17)22-6-3-7-23-24(30)16-25(34-26(22)23)29-8-10-33-11-9-29/h2-7,12-16H,8-11,28H2,1H3.
What are the key properties of methyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate?
methyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate has a molecular weight of 456.50 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[3-(2-morpholin-4-yl-4-oxochromen-8-yl)phenyl]benzoate is sourced from PubChem (CID 44562491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).