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

C26H33N5O4 — CID 90466367

IUPAC1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone
SMILESCCOc1ccc(-c2nnn(CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)n2)cc1
InChIInChI=1S/C26H33N5O4/c1-6-35-20-9-7-18(8-10-20)25-27-29-31(28-25)17-23(32)19-15-21(26(2,3)4)24(33-5)22(16-19)30-11-13-34-14-12-30/h7-10,15-16H,6,11-14,17H2,1-5H3
InChIKeyPSYOJCWFVXVZQA-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.76
Rot. Bonds8

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

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone (PubChem CID 90466367) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone
PubChem CID90466367
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone
SMILESCCOc1ccc(-c2nnn(CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)n2)cc1
InChIInChI=1S/C26H33N5O4/c1-6-35-20-9-7-18(8-10-20)25-27-29-31(28-25)17-23(32)19-15-21(26(2,3)4)24(33-5)22(16-19)30-11-13-34-14-12-30/h7-10,15-16H,6,11-14,17H2,1-5H3
InChIKeyPSYOJCWFVXVZQA-UHFFFAOYSA-N
XLogP3.76
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone (CID 90466367) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone is CCOc1ccc(-c2nnn(CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)n2)cc1.
What is the InChIKey of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone?
The InChIKey is PSYOJCWFVXVZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-6-35-20-9-7-18(8-10-20)25-27-29-31(28-25)17-23(32)19-15-21(26(2,3)4)24(33-5)22(16-19)30-11-13-34-14-12-30/h7-10,15-16H,6,11-14,17H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone?
1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone has a molecular weight of 479.58 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-[5-(4-ethoxyphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 90466367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).