2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate

C34H41N3O4 — CID 20731647

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
SMILESCCC(C)(C)c1ccc(OCCOC(=O)c2ccccc2Cn2nnc3cc(C)ccc3c2=O)c(C(C)(C)CC)c1
InChIInChI=1S/C34H41N3O4/c1-8-33(4,5)25-15-17-30(28(21-25)34(6,7)9-2)40-18-19-41-32(39)26-13-11-10-12-24(26)22-37-31(38)27-16-14-23(3)20-29(27)35-36-37/h10-17,20-21H,8-9,18-19,22H2,1-7H3
InChIKeyQGOUDVJOHPNBAI-UHFFFAOYSA-N
MW555.72 g/mol
LogP6.76
Rot. Bonds11

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate (PubChem CID 20731647) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
PubChem CID20731647
Molecular FormulaC34H41N3O4
Molecular Weight555.72 g/mol
Exact Mass555.31
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate
SMILESCCC(C)(C)c1ccc(OCCOC(=O)c2ccccc2Cn2nnc3cc(C)ccc3c2=O)c(C(C)(C)CC)c1
InChIInChI=1S/C34H41N3O4/c1-8-33(4,5)25-15-17-30(28(21-25)34(6,7)9-2)40-18-19-41-32(39)26-13-11-10-12-24(26)22-37-31(38)27-16-14-23(3)20-29(27)35-36-37/h10-17,20-21H,8-9,18-19,22H2,1-7H3
InChIKeyQGOUDVJOHPNBAI-UHFFFAOYSA-N
XLogP6.76
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-(5-methylbenzotriazol-2-yl)naphthalene-2-carboxamide
CID 91696288
3-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,4-dihydroxynaphthalene-2-carboxamide
CID 150701691
1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate
CID 21340048
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
[3-[(2-acetylphenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl] acetate
CID 20731779
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 3662237
ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate
CID 19650384
5-[(5-benzyl-8-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]pentanamide
CID 42737842
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(2-methylphenyl)acetamide
CID 3587302
ethyl 2-methyl-3-(7-methylquinolin-4-yl)oxybenzoate
CID 167643901

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate (CID 20731647) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate is CCC(C)(C)c1ccc(OCCOC(=O)c2ccccc2Cn2nnc3cc(C)ccc3c2=O)c(C(C)(C)CC)c1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate?
The InChIKey is QGOUDVJOHPNBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-8-33(4,5)25-15-17-30(28(21-25)34(6,7)9-2)40-18-19-41-32(39)26-13-11-10-12-24(26)22-37-31(38)27-16-14-23(3)20-29(27)35-36-37/h10-17,20-21H,8-9,18-19,22H2,1-7H3.
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate has a molecular weight of 555.72 g/mol, XLogP of 6.76, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]ethyl 2-[(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)methyl]benzoate is sourced from PubChem (CID 20731647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).