4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate

C31H39N3O8 — CID 171768586

IUPAC4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCc1ccc(OC(=O)CCOC(=O)C(C)CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C31H39N3O8/c1-18(2)40-30(37)22(7)23(31(38)41-19(3)4)17-21(6)29(36)39-15-14-28(35)42-27-13-12-20(5)16-26(27)34-32-24-10-8-9-11-25(24)33-34/h8-13,16,18-19,21-23H,14-15,17H2,1-7H3
InChIKeyLVJFFKBHMLTPJW-UHFFFAOYSA-N
MW581.67 g/mol
LogP4.75
Rot. Bonds13

About 4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate

4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (PubChem CID 171768586) has the molecular formula C31H39N3O8 and a molecular weight of 581.67 g/mol. Its IUPAC name is 4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.

Molecular Properties

Compound Name4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
PubChem CID171768586
Molecular FormulaC31H39N3O8
Molecular Weight581.67 g/mol
Exact Mass581.27
IUPAC Name4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate
SMILESCc1ccc(OC(=O)CCOC(=O)C(C)CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C31H39N3O8/c1-18(2)40-30(37)22(7)23(31(38)41-19(3)4)17-21(6)29(36)39-15-14-28(35)42-27-13-12-20(5)16-26(27)34-32-24-10-8-9-11-25(24)33-34/h8-13,16,18-19,21-23H,14-15,17H2,1-7H3
InChIKeyLVJFFKBHMLTPJW-UHFFFAOYSA-N
XLogP4.75
TPSA135.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.67
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The IUPAC name of 4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate (CID 171768586) is 4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate.
What is the SMILES notation for 4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The canonical SMILES for 4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is Cc1ccc(OC(=O)CCOC(=O)C(C)CC(C(=O)OC(C)C)C(C)C(=O)OC(C)C)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
The InChIKey is LVJFFKBHMLTPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O8/c1-18(2)40-30(37)22(7)23(31(38)41-19(3)4)17-21(6)29(36)39-15-14-28(35)42-27-13-12-20(5)16-26(27)34-32-24-10-8-9-11-25(24)33-34/h8-13,16,18-19,21-23H,14-15,17H2,1-7H3.
What are the key properties of 4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate?
4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate has a molecular weight of 581.67 g/mol, XLogP of 4.75, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[2-(benzotriazol-2-yl)-4-methylphenoxy]-3-oxopropyl] 1-O,2-O-dipropan-2-yl 1-methylpentane-1,2,4-tricarboxylate is sourced from PubChem (CID 171768586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).