2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid

C23H17ClF2O3 — CID 10158743

IUPAC2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C23H17ClF2O3/c24-21-13-15(14-23(27)28)1-10-22(21)29-12-11-20(16-2-6-18(25)7-3-16)17-4-8-19(26)9-5-17/h1-11,13H,12,14H2,(H,27,28)
InChIKeyNXBHIVYWYKHRTM-UHFFFAOYSA-N
MW414.84 g/mol
LogP5.76
Rot. Bonds7

About 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid

2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid (PubChem CID 10158743) has the molecular formula C23H17ClF2O3 and a molecular weight of 414.84 g/mol. Its IUPAC name is 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid
PubChem CID10158743
Molecular FormulaC23H17ClF2O3
Molecular Weight414.84 g/mol
Exact Mass414.08
IUPAC Name2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C23H17ClF2O3/c24-21-13-15(14-23(27)28)1-10-22(21)29-12-11-20(16-2-6-18(25)7-3-16)17-4-8-19(26)9-5-17/h1-11,13H,12,14H2,(H,27,28)
InChIKeyNXBHIVYWYKHRTM-UHFFFAOYSA-N
XLogP5.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Alclofenac
CID 30951
(r)-2-(5-Chloro-6-(2,2,2-trifluoroethoxy)-4'-(trifluoromethyl)biphenyl-3-yl)-3-cyclobutylpropanoic acid
CID 71623049
2-(3,5-Dichloro-4-{4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenoxy}phenyl)acetic acid
CID 23648107
2-(3,5-Dichloro-4-{3-[3-(difluoromethoxy)phenyl]-4-hydroxyphenoxy}phenyl)acetic acid
CID 23648112
Benzofenac
CID 91676
2-(2-(2-Chlorophenoxy)phenyl)acetic acid
CID 15581854
2-[3,5-Dichloro-4-(4-hydroxy-3-phenylphenoxy)phenyl]acetic acid
CID 23648105
2-(3,5-Dichloro-4-{4-hydroxy-3-[2-(trifluoromethyl)phenyl]phenoxy}phenyl)acetic acid
CID 23648106
2-(3,5-Dichloro-4-{4-hydroxy-3-[4-(trifluoromethyl)phenyl]phenoxy}phenyl)acetic acid
CID 23648108
2-{3,5-Dichloro-4-[4-hydroxy-3-(4-hydroxyphenyl)phenoxy]phenyl}acetic acid
CID 23648116
4-(2,4-Dichlorophenoxy)benzenepropanoic acid
CID 20993091
(3-Chloro-4-Propoxy-Phenyl)-Acetic Acid
CID 2084

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid?
The IUPAC name of 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid (CID 10158743) is 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid?
The canonical SMILES for 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid is O=C(O)Cc1ccc(OCC=C(c2ccc(F)cc2)c2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid?
The InChIKey is NXBHIVYWYKHRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2O3/c24-21-13-15(14-23(27)28)1-10-22(21)29-12-11-20(16-2-6-18(25)7-3-16)17-4-8-19(26)9-5-17/h1-11,13H,12,14H2,(H,27,28).
What are the key properties of 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid?
2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid has a molecular weight of 414.84 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]-3-chlorophenyl]acetic acid is sourced from PubChem (CID 10158743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).