3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid

C21H18ClF3O7 — CID 154939611

IUPAC3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid
SMILESCOCOc1ccc(Cl)c(O)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1OCCC(=O)O
InChIInChI=1S/C21H18ClF3O7/c1-30-11-32-16-7-5-14(22)20(29)19(16)15(26)6-3-12-2-4-13(21(23,24)25)10-17(12)31-9-8-18(27)28/h2-7,10,29H,8-9,11H2,1H3,(H,27,28)/b6-3+
InChIKeyISTCGPXBBFBELG-ZZXKWVIFSA-N
MW474.82 g/mol
LogP4.80
Rot. Bonds10

About 3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid

3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 154939611) has the molecular formula C21H18ClF3O7 and a molecular weight of 474.82 g/mol. Its IUPAC name is 3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID154939611
Molecular FormulaC21H18ClF3O7
Molecular Weight474.82 g/mol
Exact Mass474.07
IUPAC Name3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid
SMILESCOCOc1ccc(Cl)c(O)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1OCCC(=O)O
InChIInChI=1S/C21H18ClF3O7/c1-30-11-32-16-7-5-14(22)20(29)19(16)15(26)6-3-12-2-4-13(21(23,24)25)10-17(12)31-9-8-18(27)28/h2-7,10,29H,8-9,11H2,1H3,(H,27,28)/b6-3+
InChIKeyISTCGPXBBFBELG-ZZXKWVIFSA-N
XLogP4.80
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.82
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-2-(methoxymethoxy)phenyl]prop-2-en-1-one
CID 57402432
3-[2-bromo-5-[(E)-3-(3-chloro-2-hydroxyphenyl)-3-oxoprop-1-enyl]-4-(trifluoromethoxy)phenoxy]propanoic acid
CID 154647281
3-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]propanoic acid
CID 52614208
4-[2-methoxy-4-(trifluoromethyl)phenyl]but-3-enoic acid
CID 170484378
(E)-3-(4-ethoxy-2-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 177371055
(E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide
CID 58111834
(Z)-4-[2,4-bis(trifluoromethyl)phenyl]but-3-en-2-one
CID 177494355
2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methoxy-N-methylacetamide
CID 118168683
2-butoxy-N-methoxy-N-methyl-4-(trifluoromethyl)benzamide;2-butoxy-4-(trifluoromethyl)benzaldehyde
CID 160601755
4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262879
methyl 4-[3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoylamino]butanoate
CID 76857262
3-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]prop-2-enoic acid
CID 77100285

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of 3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid (CID 154939611) is 3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for 3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid is COCOc1ccc(Cl)c(O)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1OCCC(=O)O.
What is the InChIKey of 3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is ISTCGPXBBFBELG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H18ClF3O7/c1-30-11-32-16-7-5-14(22)20(29)19(16)15(26)6-3-12-2-4-13(21(23,24)25)10-17(12)31-9-8-18(27)28/h2-7,10,29H,8-9,11H2,1H3,(H,27,28)/b6-3+.
What are the key properties of 3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid?
3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 474.82 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-3-[3-chloro-2-hydroxy-6-(methoxymethoxy)phenyl]-3-oxoprop-1-enyl]-5-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 154939611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).