ethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid

C29H40F3N3O3 — CID 143563927

IUPACethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
SMILESCC.CC/C=C(\C=C/C(C)C(F)(F)F)n1cc(CN2CCc3ccc(OC(C)(C)C(=O)O)cc3CC2)cn1
InChIInChI=1S/C27H34F3N3O3.C2H6/c1-5-6-23(9-7-19(2)27(28,29)30)33-18-20(16-31-33)17-32-13-11-21-8-10-24(15-22(21)12-14-32)36-26(3,4)25(34)35;1-2/h6-10,15-16,18-19H,5,11-14,17H2,1-4H3,(H,34,35);1-2H3/b9-7-,23-6+;
InChIKeyZOYYBOCEOBVCAS-KXRAXFRQSA-N
MW535.65 g/mol
LogP6.76
Rot. Bonds9

About ethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid

ethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid (PubChem CID 143563927) has the molecular formula C29H40F3N3O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is ethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid.

Molecular Properties

Compound Nameethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
PubChem CID143563927
Molecular FormulaC29H40F3N3O3
Molecular Weight535.65 g/mol
Exact Mass535.30
IUPAC Nameethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
SMILESCC.CC/C=C(\C=C/C(C)C(F)(F)F)n1cc(CN2CCc3ccc(OC(C)(C)C(=O)O)cc3CC2)cn1
InChIInChI=1S/C27H34F3N3O3.C2H6/c1-5-6-23(9-7-19(2)27(28,29)30)33-18-20(16-31-33)17-32-13-11-21-8-10-24(15-22(21)12-14-32)36-26(3,4)25(34)35;1-2/h6-10,15-16,18-19H,5,11-14,17H2,1-4H3,(H,34,35);1-2H3/b9-7-,23-6+;
InChIKeyZOYYBOCEOBVCAS-KXRAXFRQSA-N
XLogP6.76
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The IUPAC name of ethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid (CID 143563927) is ethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid.
What is the SMILES notation for ethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The canonical SMILES for ethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid is CC.CC/C=C(\C=C/C(C)C(F)(F)F)n1cc(CN2CCc3ccc(OC(C)(C)C(=O)O)cc3CC2)cn1.
What is the InChIKey of ethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
The InChIKey is ZOYYBOCEOBVCAS-KXRAXFRQSA-N. The full InChI is InChI=1S/C27H34F3N3O3.C2H6/c1-5-6-23(9-7-19(2)27(28,29)30)33-18-20(16-31-33)17-32-13-11-21-8-10-24(15-22(21)12-14-32)36-26(3,4)25(34)35;1-2/h6-10,15-16,18-19H,5,11-14,17H2,1-4H3,(H,34,35);1-2H3/b9-7-,23-6+;.
What are the key properties of ethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid?
ethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid has a molecular weight of 535.65 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-2-[[3-[[1-[(3E,5Z)-8,8,8-trifluoro-7-methylocta-3,5-dien-4-yl]pyrazol-4-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid is sourced from PubChem (CID 143563927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).