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

C29H30F3NO5 — CID 76703398

IUPAC2-[[9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESCOc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=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)
InChIKeyUABCARBWXLSYJW-UHFFFAOYSA-N
MW529.56 g/mol
LogP7.32
Rot. Bonds9

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

2-[[9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid (PubChem CID 76703398) has the molecular formula C29H30F3NO5 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[[9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name2-[[9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid
PubChem CID76703398
Molecular FormulaC29H30F3NO5
Molecular Weight529.56 g/mol
Exact Mass529.21
IUPAC Name2-[[9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid
SMILESCOc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=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)
InChIKeyUABCARBWXLSYJW-UHFFFAOYSA-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'}

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Related Compounds

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
(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-N-[3-(trifluoromethoxy)phenyl]nona-2,4,6,8-tetraenamide
CID 87125006
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
[3-(trifluoromethyl)phenyl] 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 123445955
1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene
CID 163113562
propan-2-yl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 23350185
ethyl 9-(4-methoxy-2,3,6-trimethylphenyl)-7-methyl-3-(trifluoromethyl)nona-2,4,6,8-tetraenoate
CID 54392355
3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 173444053
9-(3-methoxy-2,4,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 54420774
1-methoxy-4-[(1Z,3Z,5Z,7Z)-9-methoxy-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,3,5-trimethylbenzene
CID 6440209
(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]oxyoxane-2-carboxylic acid
CID 125314038
2-morpholin-4-ylethyl (2E,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 19866336

Frequently Asked Questions

What is the IUPAC name of 2-[[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-[[9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid (CID 76703398) is 2-[[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-[[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-[[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=CC(C)=CC=CC(C)=CC(=O)Nc2ccc(OC(F)(F)F)cc2C(=O)O)c(C)c1C.
What is the InChIKey of 2-[[9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid?
The InChIKey is UABCARBWXLSYJW-UHFFFAOYSA-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).
What are the key properties of 2-[[9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoyl]amino]-5-(trifluoromethoxy)benzoic acid?
2-[[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-[[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 76703398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).