2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid

C29H30F3NO5 — CID 58209893

IUPAC2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESCOc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)O)c(C)c1C
InChIInChI=1S/C29H30F3NO5/c1-17(10-12-23-19(3)15-26(37-6)21(5)20(23)4)8-7-9-18(2)14-27(34)33-25-13-11-22(38-29(30,31)32)16-24(25)28(35)36/h7-16H,1-6H3,(H,33,34)(H,35,36)/b9-7+,12-10+,17-8+,18-14+
InChIKeyUABCARBWXLSYJW-YQIRBOPRSA-N
MW529.56 g/mol
LogP7.32
Rot. Bonds9

About 2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid

2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid (PubChem CID 58209893) has the molecular formula C29H30F3NO5 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid
PubChem CID58209893
Molecular FormulaC29H30F3NO5
Molecular Weight529.56 g/mol
Exact Mass529.21
IUPAC Name2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESCOc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)O)c(C)c1C
InChIInChI=1S/C29H30F3NO5/c1-17(10-12-23-19(3)15-26(37-6)21(5)20(23)4)8-7-9-18(2)14-27(34)33-25-13-11-22(38-29(30,31)32)16-24(25)28(35)36/h7-16H,1-6H3,(H,33,34)(H,35,36)/b9-7+,12-10+,17-8+,18-14+
InChIKeyUABCARBWXLSYJW-YQIRBOPRSA-N
XLogP7.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid?
The IUPAC name of 2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid (CID 58209893) is 2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid is COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)O)c(C)c1C.
What is the InChIKey of 2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is UABCARBWXLSYJW-YQIRBOPRSA-N. The full InChI is InChI=1S/C29H30F3NO5/c1-17(10-12-23-19(3)15-26(37-6)21(5)20(23)4)8-7-9-18(2)14-27(34)33-25-13-11-22(38-29(30,31)32)16-24(25)28(35)36/h7-16H,1-6H3,(H,33,34)(H,35,36)/b9-7+,12-10+,17-8+,18-14+.
What are the key properties of 2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid?
2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid has a molecular weight of 529.56 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 58209893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).