tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate

C24H27Cl2N3O3 — CID 146670766

IUPACtert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
SMILESC=Cc1ccc2c(nnn2CCCCOc2cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c2)c1C
InChIInChI=1S/C24H27Cl2N3O3/c1-6-16-9-10-20-22(15(16)2)27-28-29(20)11-7-8-12-31-17-13-18(25)21(19(26)14-17)23(30)32-24(3,4)5/h6,9-10,13-14H,1,7-8,11-12H2,2-5H3
InChIKeyZYJOWQKDCJSKAT-UHFFFAOYSA-N
MW476.40 g/mol
LogP6.50
Rot. Bonds8

About tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate

tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate (PubChem CID 146670766) has the molecular formula C24H27Cl2N3O3 and a molecular weight of 476.40 g/mol. Its IUPAC name is tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
PubChem CID146670766
Molecular FormulaC24H27Cl2N3O3
Molecular Weight476.40 g/mol
Exact Mass475.14
IUPAC Nametert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
SMILESC=Cc1ccc2c(nnn2CCCCOc2cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c2)c1C
InChIInChI=1S/C24H27Cl2N3O3/c1-6-16-9-10-20-22(15(16)2)27-28-29(20)11-7-8-12-31-17-13-18(25)21(19(26)14-17)23(30)32-24(3,4)5/h6,9-10,13-14H,1,7-8,11-12H2,2-5H3
InChIKeyZYJOWQKDCJSKAT-UHFFFAOYSA-N
XLogP6.50
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-Dichloro-4-[4-[5-[3-methoxy-2,2-dimethyl-3-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-yl)propyl]-4-methylbenzotriazol-1-yl]butoxy]benzoic acid
CID 146627417
tert-butyl 7-[[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-hydroxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146669815
2-(18,30-Dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoic acid
CID 146669826
Methyl 2-(18,30-dichloro-32-methyl-20-oxo-15-oxa-8,9,10,21-tetrazahexacyclo[19.5.3.216,19.13,7.06,10.024,28]dotriaconta-1(27),3(32),4,6,8,16,18,24(28),25,30-decaen-2-yl)-2-methylpropanoate
CID 146670094
1-[4-(4-Tert-butyl-3,5-dichlorophenoxy)butyl]-5-ethenyl-4-methylbenzotriazole
CID 146670765
Tert-butyl 2,6-dichloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]benzoate
CID 146670774
Tert-butyl 2-chloro-4-[4-[5-(hydroxymethyl)-4-methylbenzotriazol-1-yl]butoxy]-6-methylbenzoate
CID 146670776
2,6-dichloro-4-[4-[5-[3,4-dihydro-1H-isoquinolin-2-id-7-yl(hydroxy)methyl]-4-methylbenzotriazol-1-yl]butoxy]benzaldehyde;2-methoxy-2-methylpropane;2-methylpropan-2-ol;yttrium
CID 153603202
tert-butyl 7-[1-[1-[4-[3,5-dichloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]butyl]-4-methylbenzotriazol-5-yl]-3-methoxy-2,2-dimethyl-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 153603207
Methyl 3-[4-chloro-3-[(4-methoxyphenyl)methoxymethyl]phenyl]-3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 155730658
Tert-butyl 2,6-dichloro-4-[4-(5-formyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
CID 156778955
Tert-butyl 2,6-dichloro-4-[3-(5-ethenyl-4-methylbenzotriazol-1-yl)propoxymethyl]benzoate
CID 156778957

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate?
The IUPAC name of tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate (CID 146670766) is tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate.
What is the SMILES notation for tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate?
The canonical SMILES for tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate is C=Cc1ccc2c(nnn2CCCCOc2cc(Cl)c(C(=O)OC(C)(C)C)c(Cl)c2)c1C.
What is the InChIKey of tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate?
The InChIKey is ZYJOWQKDCJSKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O3/c1-6-16-9-10-20-22(15(16)2)27-28-29(20)11-7-8-12-31-17-13-18(25)21(19(26)14-17)23(30)32-24(3,4)5/h6,9-10,13-14H,1,7-8,11-12H2,2-5H3.
What are the key properties of tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate?
tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate has a molecular weight of 476.40 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate is sourced from PubChem (CID 146670766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).