1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone

C28H36ClN5O5 — CID 90466211

IUPAC1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone
SMILESCCOc1ccc(-c2nnn(CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)n2)c(Cl)c1OCC
InChIInChI=1S/C28H36ClN5O5/c1-7-38-23-10-9-19(24(29)26(23)39-8-2)27-30-32-34(31-27)17-22(35)18-15-20(28(3,4)5)25(36-6)21(16-18)33-11-13-37-14-12-33/h9-10,15-16H,7-8,11-14,17H2,1-6H3
InChIKeyPPUGLMNPZZWUBU-UHFFFAOYSA-N
MW558.08 g/mol
LogP4.82
Rot. Bonds10

About 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone (PubChem CID 90466211) has the molecular formula C28H36ClN5O5 and a molecular weight of 558.08 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone
PubChem CID90466211
Molecular FormulaC28H36ClN5O5
Molecular Weight558.08 g/mol
Exact Mass557.24
IUPAC Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone
SMILESCCOc1ccc(-c2nnn(CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)n2)c(Cl)c1OCC
InChIInChI=1S/C28H36ClN5O5/c1-7-38-23-10-9-19(24(29)26(23)39-8-2)27-30-32-34(31-27)17-22(35)18-15-20(28(3,4)5)25(36-6)21(16-18)33-11-13-37-14-12-33/h9-10,15-16H,7-8,11-14,17H2,1-6H3
InChIKeyPPUGLMNPZZWUBU-UHFFFAOYSA-N
XLogP4.82
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.08
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-fluoro-3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
CID 90466209
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-4-methylphenyl)tetrazol-2-yl]ethanone
CID 86343126
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone
CID 90466367
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(3-ethylphenyl)tetrazol-2-yl]ethanone
CID 86342284
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6,7-diethoxy-1-iminoisoquinolin-2-yl)ethanone
CID 66550253
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-3-imino-1,2-benzoxazol-2-yl)ethanone
CID 66550032
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;ethane
CID 143227209
7-amino-6-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-3-ethoxy-N-methylpyrrolo[3,4-b]pyridine-2-carboxamide
CID 91469781
2-[2-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-6-ethoxy-3-imino-1H-isoindol-5-yl]-N-methylacetamide
CID 67138274
3-amino-1-[2-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-oxoethyl]-7-ethoxy-N-methyl-[1,2,4]triazolo[4,3-a]pyridin-4-ium-6-carboxamide;2,2,2-trifluoroacetate
CID 87209945
2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
CID 58136993
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 66941398

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone (CID 90466211) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone is CCOc1ccc(-c2nnn(CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)n2)c(Cl)c1OCC.
What is the InChIKey of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone?
The InChIKey is PPUGLMNPZZWUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O5/c1-7-38-23-10-9-19(24(29)26(23)39-8-2)27-30-32-34(31-27)17-22(35)18-15-20(28(3,4)5)25(36-6)21(16-18)33-11-13-37-14-12-33/h9-10,15-16H,7-8,11-14,17H2,1-6H3.
What are the key properties of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone?
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone has a molecular weight of 558.08 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(2-chloro-3,4-diethoxyphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 90466211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).