3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid

C16H15ClF3NO3 — CID 123991145

IUPAC3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid
SMILESCCC=CC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)=C(C)C(=O)O
InChIInChI=1S/C16H15ClF3NO3/c1-3-4-5-11(9(2)15(23)24)14(22)21-13-8-10(16(18,19)20)6-7-12(13)17/h4-8H,3H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyQAIDSVKFGKHDMV-UHFFFAOYSA-N
MW361.75 g/mol
LogP4.66
Rot. Bonds5

About 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid

3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid (PubChem CID 123991145) has the molecular formula C16H15ClF3NO3 and a molecular weight of 361.75 g/mol. Its IUPAC name is 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid.

Molecular Properties

Compound Name3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid
PubChem CID123991145
Molecular FormulaC16H15ClF3NO3
Molecular Weight361.75 g/mol
Exact Mass361.07
IUPAC Name3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid
SMILESCCC=CC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)=C(C)C(=O)O
InChIInChI=1S/C16H15ClF3NO3/c1-3-4-5-11(9(2)15(23)24)14(22)21-13-8-10(16(18,19)20)6-7-12(13)17/h4-8H,3H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyQAIDSVKFGKHDMV-UHFFFAOYSA-N
XLogP4.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 54.66
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'}

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Related Compounds

1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 108990980
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
N'-benzyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-methyloxamide
CID 108984887
N-(4-chlorophenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
CID 108987079
2-[[2-chloro-5-(trifluoromethyl)anilino]methylidene]propanedioic acid
CID 67452303
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(1-phenylethylideneamino)oxamide
CID 3457721
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 874240
(2S)-2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]hexanamide
CID 107143843
1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043789
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 2791739

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid?
The IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid (CID 123991145) is 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid.
What is the SMILES notation for 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid?
The canonical SMILES for 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid is CCC=CC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)=C(C)C(=O)O.
What is the InChIKey of 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid?
The InChIKey is QAIDSVKFGKHDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO3/c1-3-4-5-11(9(2)15(23)24)14(22)21-13-8-10(16(18,19)20)6-7-12(13)17/h4-8H,3H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid?
3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid has a molecular weight of 361.75 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylhepta-2,4-dienoic acid is sourced from PubChem (CID 123991145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).