4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one

C35H35N3O4 — CID 73346154

IUPAC4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one
SMILESCOc1ccc(C(=O)C2=CC(c3ccccc3C)C(=O)C=C2)c(OCc2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c1
InChIInChI=1S/C35H35N3O4/c1-23-8-6-7-9-29(23)31-18-25(12-17-32(31)39)34(40)30-16-15-28(41-5)19-33(30)42-22-27-21-38(37-36-27)20-24-10-13-26(14-11-24)35(2,3)4/h6-19,21,31H,20,22H2,1-5H3
InChIKeyOZRBZSRAWWJNBO-UHFFFAOYSA-N
MW561.68 g/mol
LogP6.55
Rot. Bonds9

About 4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one

4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one (PubChem CID 73346154) has the molecular formula C35H35N3O4 and a molecular weight of 561.68 g/mol. Its IUPAC name is 4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one
PubChem CID73346154
Molecular FormulaC35H35N3O4
Molecular Weight561.68 g/mol
Exact Mass561.26
IUPAC Name4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one
SMILESCOc1ccc(C(=O)C2=CC(c3ccccc3C)C(=O)C=C2)c(OCc2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c1
InChIInChI=1S/C35H35N3O4/c1-23-8-6-7-9-29(23)31-18-25(12-17-32(31)39)34(40)30-16-15-28(41-5)19-33(30)42-22-27-21-38(37-36-27)20-24-10-13-26(14-11-24)35(2,3)4/h6-19,21,31H,20,22H2,1-5H3
InChIKeyOZRBZSRAWWJNBO-UHFFFAOYSA-N
XLogP6.55
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one (CID 73346154) is 4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one is COc1ccc(C(=O)C2=CC(c3ccccc3C)C(=O)C=C2)c(OCc2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c1.
What is the InChIKey of 4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one?
The InChIKey is OZRBZSRAWWJNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O4/c1-23-8-6-7-9-29(23)31-18-25(12-17-32(31)39)34(40)30-16-15-28(41-5)19-33(30)42-22-27-21-38(37-36-27)20-24-10-13-26(14-11-24)35(2,3)4/h6-19,21,31H,20,22H2,1-5H3.
What are the key properties of 4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one?
4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one has a molecular weight of 561.68 g/mol, XLogP of 6.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]methoxy]-4-methoxybenzoyl]-6-(2-methylphenyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 73346154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).