2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid

C28H32F3NO3 — CID 44552929

IUPAC2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(C(F)(F)F)cc2C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C28H32F3NO3/c1-18(11-13-23-20(3)10-7-15-27(23,4)5)8-6-9-19(2)16-25(33)32-24-14-12-21(28(29,30)31)17-22(24)26(34)35/h6,8-9,11-14,16-17H,7,10,15H2,1-5H3,(H,32,33)(H,34,35)/b9-6+,13-11+,18-8+,19-16+
InChIKeyINCMBASDBUXUHQ-HPWKXKAUSA-N
MW487.56 g/mol
LogP7.87
Rot. Bonds7

About 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid

2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 44552929) has the molecular formula C28H32F3NO3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid
PubChem CID44552929
Molecular FormulaC28H32F3NO3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(C(F)(F)F)cc2C(=O)O)C(C)(C)CCC1
InChIInChI=1S/C28H32F3NO3/c1-18(11-13-23-20(3)10-7-15-27(23,4)5)8-6-9-19(2)16-25(33)32-24-14-12-21(28(29,30)31)17-22(24)26(34)35/h6,8-9,11-14,16-17H,7,10,15H2,1-5H3,(H,32,33)(H,34,35)/b9-6+,13-11+,18-8+,19-16+
InChIKeyINCMBASDBUXUHQ-HPWKXKAUSA-N
XLogP7.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.56
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

N-[2-hydroxy-5-(trifluoromethyl)phenyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 75067535
3,7-dimethyl-N-[3-(trifluoromethyl)phenyl]-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 75059749
(2E,4E,6E,8E)-N-(5-tert-butyl-2-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 23434908
(2E,4E,6E,8E)-N-(2-chloro-4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 23434906
2-[2-[[(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]butanoic acid
CID 173212510
2-[2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-3-hydroxybutanoic acid
CID 154090560
4-[2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-hydroxyphenyl]-2-oxobutanoic acid
CID 10141283
2-[3-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-hydroxyphenyl]acetic acid
CID 87584664
N-(4-hydroxynaphthalen-1-yl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 87584620
N-(2-methoxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 87746461
(2E,4E,6E,8E)-N-(4-aminophenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
CID 23434925
2-[[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-4-nitrobenzamide
CID 123635981

Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid (CID 44552929) is 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(C(F)(F)F)cc2C(=O)O)C(C)(C)CCC1.
What is the InChIKey of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is INCMBASDBUXUHQ-HPWKXKAUSA-N. The full InChI is InChI=1S/C28H32F3NO3/c1-18(11-13-23-20(3)10-7-15-27(23,4)5)8-6-9-19(2)16-25(33)32-24-14-12-21(28(29,30)31)17-22(24)26(34)35/h6,8-9,11-14,16-17H,7,10,15H2,1-5H3,(H,32,33)(H,34,35)/b9-6+,13-11+,18-8+,19-16+.
What are the key properties of 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid?
2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 487.56 g/mol, XLogP of 7.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 44552929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).