3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid

C27H36F3NO4S — CID 143276167

IUPAC3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESC=C(C)C(/C(=C/C)C(=CCC)C(F)(F)F)C(C)/C=C(\C)OC(C)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C27H36F3NO4S/c1-8-10-21(27(28,29)30)20(9-2)25(16(3)4)17(5)15-18(6)35-19(7)22-11-12-23(36-22)26(34)31-14-13-24(32)33/h9-12,15,17,19,25H,3,8,13-14H2,1-2,4-7H3,(H,31,34)(H,32,33)/b18-15+,20-9+,21-10?
InChIKeyGKBYOQJWFLDTIG-AGGFQRCASA-N
MW527.65 g/mol
LogP7.61
Rot. Bonds13

About 3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid

3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 143276167) has the molecular formula C27H36F3NO4S and a molecular weight of 527.65 g/mol. Its IUPAC name is 3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
PubChem CID143276167
Molecular FormulaC27H36F3NO4S
Molecular Weight527.65 g/mol
Exact Mass527.23
IUPAC Name3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
SMILESC=C(C)C(/C(=C/C)C(=CCC)C(F)(F)F)C(C)/C=C(\C)OC(C)c1ccc(C(=O)NCCC(=O)O)s1
InChIInChI=1S/C27H36F3NO4S/c1-8-10-21(27(28,29)30)20(9-2)25(16(3)4)17(5)15-18(6)35-19(7)22-11-12-23(36-22)26(34)31-14-13-24(32)33/h9-12,15,17,19,25H,3,8,13-14H2,1-2,4-7H3,(H,31,34)(H,32,33)/b18-15+,20-9+,21-10?
InChIKeyGKBYOQJWFLDTIG-AGGFQRCASA-N
XLogP7.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

methyl p-[N-(S)-3-hydroxy-3-(2-thienyl)propylcarbamoyl]benzoate
CID 96350448
methyl p-[N-(S)-3-hydroxy-3-(3-thienyl)propylcarbamoyl]benzoate
CID 99981118
3-[[5-[[(3,4-Dimethoxycyclohexa-1,3-dien-1-yl)methyl-[[3-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxycyclohexa-2,4-dien-1-yl]methyl]amino]methyl]thiophene-2-carbonyl]amino]propanoic acid
CID 67766081
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68598149
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypropyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68599298
3-[[5-[1-[4-Phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68600300
3-[[5-[1-[4-Phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyoctyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68600660
3-[[5-[(1R)-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68601032
3-[[5-[(1R)-4-methyl-1-[(1S)-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxypentyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68602289
3-[[5-[3,3-Dimethyl-1-[5-methyl-4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 68808446
methyl 3-[[5-[4,4,4-trifluoro-1-[(3E,5Z)-7-iodo-2,6-dimethylhepta-1,3,5-trien-4-yl]oxybutyl]thiophene-2-carbonyl]amino]propanoate
CID 87419539
Methyl 3-[[5-[4,4,4-trifluoro-1-(4-iodo-3,5-dimethylcyclohexa-1,5-dien-1-yl)oxybutyl]thiophene-2-carbonyl]amino]propanoate
CID 89138616

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid (CID 143276167) is 3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid is C=C(C)C(/C(=C/C)C(=CCC)C(F)(F)F)C(C)/C=C(\C)OC(C)c1ccc(C(=O)NCCC(=O)O)s1.
What is the InChIKey of 3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is GKBYOQJWFLDTIG-AGGFQRCASA-N. The full InChI is InChI=1S/C27H36F3NO4S/c1-8-10-21(27(28,29)30)20(9-2)25(16(3)4)17(5)15-18(6)35-19(7)22-11-12-23(36-22)26(34)31-14-13-24(32)33/h9-12,15,17,19,25H,3,8,13-14H2,1-2,4-7H3,(H,31,34)(H,32,33)/b18-15+,20-9+,21-10?.
What are the key properties of 3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid?
3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 527.65 g/mol, XLogP of 7.61, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[(2E,6Z)-6-ethylidene-4-methyl-5-prop-1-en-2-yl-7-(trifluoromethyl)deca-2,7-dien-2-yl]oxyethyl]thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 143276167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).