(E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid

C23H15Cl2F3O4 — CID 58007763

IUPAC(E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H15Cl2F3O4/c24-18-6-1-17(20(25)12-18)13-31-21-9-4-15(11-16(21)5-10-22(29)30)14-2-7-19(8-3-14)32-23(26,27)28/h1-12H,13H2,(H,29,30)/b10-5+
InChIKeyDSACUUXBSHIERS-BJMVGYQFSA-N
MW483.27 g/mol
LogP7.24
Rot. Bonds7

About (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid

(E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (PubChem CID 58007763) has the molecular formula C23H15Cl2F3O4 and a molecular weight of 483.27 g/mol. Its IUPAC name is (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
PubChem CID58007763
Molecular FormulaC23H15Cl2F3O4
Molecular Weight483.27 g/mol
Exact Mass482.03
IUPAC Name(E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H15Cl2F3O4/c24-18-6-1-17(20(25)12-18)13-31-21-9-4-15(11-16(21)5-10-22(29)30)14-2-7-19(8-3-14)32-23(26,27)28/h1-12H,13H2,(H,29,30)/b10-5+
InChIKeyDSACUUXBSHIERS-BJMVGYQFSA-N
XLogP7.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.27
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 162640235
CID 162640235
CID 11155228
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CID 11280986
CID 11280986
CID 11336492
CID 11336492
CID 22009003
CID 22009003
CID 22009011
CID 22009011
CID 51003556
CID 51003556
CID 44419347
CID 44419347
CID 145992604
CID 145992604
CID 11257238
CID 11257238
CID 156009916
CID 156009916
CID 166632220
CID 166632220

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid (CID 58007763) is (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(-c2ccc(OC(F)(F)F)cc2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
The InChIKey is DSACUUXBSHIERS-BJMVGYQFSA-N. The full InChI is InChI=1S/C23H15Cl2F3O4/c24-18-6-1-17(20(25)12-18)13-31-21-9-4-15(11-16(21)5-10-22(29)30)14-2-7-19(8-3-14)32-23(26,27)28/h1-12H,13H2,(H,29,30)/b10-5+.
What are the key properties of (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid?
(E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid has a molecular weight of 483.27 g/mol, XLogP of 7.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 58007763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).