3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid

C30H26F3NO6 — CID 162578885

IUPAC3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(O)c2cccc(OC(F)(F)F)c2)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C30H26F3NO6/c31-30(32,33)40-24-6-2-5-23(16-24)26(35)17-25(22-12-7-18-3-1-4-21(18)15-22)28(38)19-8-10-20(11-9-19)29(39)34-14-13-27(36)37/h2,5-12,15-17,26,35H,1,3-4,13-14H2,(H,34,39)(H,36,37)/b25-17-
InChIKeyDBGOYYXCWBHZPY-UQQQWYQISA-N
MW553.53 g/mol
LogP5.28
Rot. Bonds10

About 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid

3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid (PubChem CID 162578885) has the molecular formula C30H26F3NO6 and a molecular weight of 553.53 g/mol. Its IUPAC name is 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
PubChem CID162578885
Molecular FormulaC30H26F3NO6
Molecular Weight553.53 g/mol
Exact Mass553.17
IUPAC Name3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(O)c2cccc(OC(F)(F)F)c2)c2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C30H26F3NO6/c31-30(32,33)40-24-6-2-5-23(16-24)26(35)17-25(22-12-7-18-3-1-4-21(18)15-22)28(38)19-8-10-20(11-9-19)29(39)34-14-13-27(36)37/h2,5-12,15-17,26,35H,1,3-4,13-14H2,(H,34,39)(H,36,37)/b25-17-
InChIKeyDBGOYYXCWBHZPY-UQQQWYQISA-N
XLogP5.28
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid (CID 162578885) is 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(C(=O)/C(=C\C(O)c2cccc(OC(F)(F)F)c2)c2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
The InChIKey is DBGOYYXCWBHZPY-UQQQWYQISA-N. The full InChI is InChI=1S/C30H26F3NO6/c31-30(32,33)40-24-6-2-5-23(16-24)26(35)17-25(22-12-7-18-3-1-4-21(18)15-22)28(38)19-8-10-20(11-9-19)29(39)34-14-13-27(36)37/h2,5-12,15-17,26,35H,1,3-4,13-14H2,(H,34,39)(H,36,37)/b25-17-.
What are the key properties of 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid?
3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid has a molecular weight of 553.53 g/mol, XLogP of 5.28, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(Z)-2-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-4-[3-(trifluoromethoxy)phenyl]but-2-enoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 162578885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).