ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate

About ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate

ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate (PubChem CID 118429159) has the molecular formula C35H42F3N3O7 and a molecular weight of 673.73 g/mol. Its IUPAC name is ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate.

Molecular Properties

Compound Name	ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate
PubChem CID	118429159
Molecular Formula	C35H42F3N3O7
Molecular Weight	673.73 g/mol
Exact Mass	673.30
IUPAC Name	ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate
SMILES	CC(C)(C)OC(=O)C(CCn1nnc2cc(C(F)(F)F)ccc2c1=O)(CC(=O)c1ccc(OCC2CCCC2)cc1)C(=O)OC(C)(C)C
InChI	InChI=1S/C35H42F3N3O7/c1-32(2,3)47-30(44)34(31(45)48-33(4,5)6,20-28(42)23-11-14-25(15-12-23)46-21-22-9-7-8-10-22)17-18-41-29(43)26-16-13-24(35(36,37)38)19-27(26)39-40-41/h11-16,19,22H,7-10,17-18,20-21H2,1-6H3
InChIKey	HMUUPKIPQJFOLL-UHFFFAOYSA-N
XLogP	6.71
TPSA	126.68 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.73
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate?

The IUPAC name of ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate (CID 118429159) is ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate.

What is the SMILES notation for ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate?

The canonical SMILES for ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate is CC(C)(C)OC(=O)C(CCn1nnc2cc(C(F)(F)F)ccc2c1=O)(CC(=O)c1ccc(OCC2CCCC2)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate?

The InChIKey is HMUUPKIPQJFOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N3O7/c1-32(2,3)47-30(44)34(31(45)48-33(4,5)6,20-28(42)23-11-14-25(15-12-23)46-21-22-9-7-8-10-22)17-18-41-29(43)26-16-13-24(35(36,37)38)19-27(26)39-40-41/h11-16,19,22H,7-10,17-18,20-21H2,1-6H3.

What are the key properties of ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate?

ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate has a molecular weight of 673.73 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[2-[4-(cyclopentylmethoxy)phenyl]-2-oxoethyl]-2-[2-[4-oxo-7-(trifluoromethyl)-1,2,3-benzotriazin-3-yl]ethyl]propanedioate is sourced from PubChem (CID 118429159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).