(2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid

C18H11ClF4O3 — CID 19807762

IUPAC(2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid
SMILESO=C(O)/C=C1/CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C18H11ClF4O3/c19-14-6-11(18(21,22)23)7-15(20)17(14)26-12-4-3-9-1-2-10(5-16(24)25)13(9)8-12/h3-8H,1-2H2,(H,24,25)/b10-5-
InChIKeyMGUIYBRBCZOZEY-YHYXMXQVSA-N
MW386.73 g/mol
LogP5.70
Rot. Bonds3

About (2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid

(2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid (PubChem CID 19807762) has the molecular formula C18H11ClF4O3 and a molecular weight of 386.73 g/mol. Its IUPAC name is (2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid.

Molecular Properties

Compound Name(2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid
PubChem CID19807762
Molecular FormulaC18H11ClF4O3
Molecular Weight386.73 g/mol
Exact Mass386.03
IUPAC Name(2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid
SMILESO=C(O)/C=C1/CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
InChIInChI=1S/C18H11ClF4O3/c19-14-6-11(18(21,22)23)7-15(20)17(14)26-12-4-3-9-1-2-10(5-16(24)25)13(9)8-12/h3-8H,1-2H2,(H,24,25)/b10-5-
InChIKeyMGUIYBRBCZOZEY-YHYXMXQVSA-N
XLogP5.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.73
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
CID 13603283
3-(2-Chloro-4-pentafluoroethylphenoxy)benzoic acid
CID 14209252
3-[5-[2,6-Dichloro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 14772308
(RS)-6-(2-chloro-6-fluoro-4-trifluoromethylphenoxy)indan-1-ol
CID 19807756
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetyl chloride
CID 19807758
2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 19807760
ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-3H-inden-1-yl]acetate
CID 19807763
2-[[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]acetic acid
CID 19807765
6-[2-Chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-one
CID 19807768
3-[5-[2,6-Dichloro-3-fluoro-4-(trifluoromethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 19898023
6-[2-Chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-2-ol
CID 19978826
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-indene
CID 21281634

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid?
The IUPAC name of (2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid (CID 19807762) is (2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid.
What is the SMILES notation for (2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid?
The canonical SMILES for (2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid is O=C(O)/C=C1/CCc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21.
What is the InChIKey of (2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid?
The InChIKey is MGUIYBRBCZOZEY-YHYXMXQVSA-N. The full InChI is InChI=1S/C18H11ClF4O3/c19-14-6-11(18(21,22)23)7-15(20)17(14)26-12-4-3-9-1-2-10(5-16(24)25)13(9)8-12/h3-8H,1-2H2,(H,24,25)/b10-5-.
What are the key properties of (2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid?
(2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid has a molecular weight of 386.73 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydroinden-1-ylidene]acetic acid is sourced from PubChem (CID 19807762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).