ethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C24H36BNO8 — CID 170816706

IUPACethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1
InChIInChI=1S/C24H36BNO8/c1-7-31-22(28)15-18(25-33-23(2,3)24(4,5)34-25)17-8-9-19(20(14-17)29-6)32-16-21(27)26-10-12-30-13-11-26/h8-9,14,18H,7,10-13,15-16H2,1-6H3
InChIKeyCQJHKDIDTUUSTJ-UHFFFAOYSA-N
MW477.36 g/mol
LogP2.60
Rot. Bonds9

About ethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

ethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816706) has the molecular formula C24H36BNO8 and a molecular weight of 477.36 g/mol. Its IUPAC name is ethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
PubChem CID170816706
Molecular FormulaC24H36BNO8
Molecular Weight477.36 g/mol
Exact Mass477.25
IUPAC Nameethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
SMILESCCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1
InChIInChI=1S/C24H36BNO8/c1-7-31-22(28)15-18(25-33-23(2,3)24(4,5)34-25)17-8-9-19(20(14-17)29-6)32-16-21(27)26-10-12-30-13-11-26/h8-9,14,18H,7,10-13,15-16H2,1-6H3
InChIKeyCQJHKDIDTUUSTJ-UHFFFAOYSA-N
XLogP2.60
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoic acid
CID 170815512
ethyl 3-(4-ethoxy-3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816824
ethyl 3-(3,4-dihydroxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816926
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
ethyl 3-(4-pyrrolidin-1-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816863
2-(4-bromo-2-methoxyphenoxy)-1-morpholin-4-ylethanone
CID 169336855
ethyl 3-(2-methoxy-4-methylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816799
2-[2-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 1284834
[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]thiourea
CID 169358575
3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 5169130
ethyl 3-[2-methoxy-5-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816908
2-[4-[(iodomethylamino)methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 126537590

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The IUPAC name of ethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816706) is ethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.
What is the SMILES notation for ethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The canonical SMILES for ethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is CCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(OCC(=O)N2CCOCC2)c(OC)c1.
What is the InChIKey of ethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
The InChIKey is CQJHKDIDTUUSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36BNO8/c1-7-31-22(28)15-18(25-33-23(2,3)24(4,5)34-25)17-8-9-19(20(14-17)29-6)32-16-21(27)26-10-12-30-13-11-26/h8-9,14,18H,7,10-13,15-16H2,1-6H3.
What are the key properties of ethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?
ethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 477.36 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).