2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid

C37H26F6O5 — CID 18990506

IUPAC2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid
SMILESCC(c1ccc(/C=C/C(=O)/C=C/c2ccc(CC(=O)O)cc2)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccc(OC(F)=C(F)F)cc1
InChIInChI=1S/C37H26F6O5/c1-37(27-12-18-30(19-13-27)47-35(42)33(38)39,28-14-20-31(21-15-28)48-36(43)34(40)41)26-10-6-24(7-11-26)9-17-29(44)16-8-23-2-4-25(5-3-23)22-32(45)46/h2-21H,22H2,1H3,(H,45,46)/b16-8+,17-9+
InChIKeyLRDKRYUMRBQUFF-GONBZBRSSA-N
MW664.60 g/mol
LogP9.79
Rot. Bonds13

About 2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid

2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid (PubChem CID 18990506) has the molecular formula C37H26F6O5 and a molecular weight of 664.60 g/mol. Its IUPAC name is 2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid
PubChem CID18990506
Molecular FormulaC37H26F6O5
Molecular Weight664.60 g/mol
Exact Mass664.17
IUPAC Name2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid
SMILESCC(c1ccc(/C=C/C(=O)/C=C/c2ccc(CC(=O)O)cc2)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccc(OC(F)=C(F)F)cc1
InChIInChI=1S/C37H26F6O5/c1-37(27-12-18-30(19-13-27)47-35(42)33(38)39,28-14-20-31(21-15-28)48-36(43)34(40)41)26-10-6-24(7-11-26)9-17-29(44)16-8-23-2-4-25(5-3-23)22-32(45)46/h2-21H,22H2,1H3,(H,45,46)/b16-8+,17-9+
InChIKeyLRDKRYUMRBQUFF-GONBZBRSSA-N
XLogP9.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.60
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid with MolForge

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Related Compounds

1-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 54067100
4-[3-oxo-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dienyl]benzoic acid
CID 54190482
1-(4-methoxyphenyl)-5-[4-(1,2,2-trifluoroethenoxy)phenyl]penta-1,4-dien-3-one
CID 54520299
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57234047
2-(4-prop-1-enylphenyl)acetic acid
CID 70128310
4-(1,2,2-trifluoroethenoxy)benzaldehyde
CID 22227324
1-(4-aminophenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57066483
2-[4-[(4-tert-butylphenyl)methoxy]phenyl]acetic acid
CID 45398570
2-[4-[(4-tert-butylphenoxy)methyl]phenyl]acetic acid
CID 20985349
2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane
CID 145426208
2-[4-[[(Z)-(4-tert-butylphenyl)methylideneamino]oxymethyl]phenyl]acetic acid
CID 129382360

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid (CID 18990506) is 2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid is CC(c1ccc(/C=C/C(=O)/C=C/c2ccc(CC(=O)O)cc2)cc1)(c1ccc(OC(F)=C(F)F)cc1)c1ccc(OC(F)=C(F)F)cc1.
What is the InChIKey of 2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid?
The InChIKey is LRDKRYUMRBQUFF-GONBZBRSSA-N. The full InChI is InChI=1S/C37H26F6O5/c1-37(27-12-18-30(19-13-27)47-35(42)33(38)39,28-14-20-31(21-15-28)48-36(43)34(40)41)26-10-6-24(7-11-26)9-17-29(44)16-8-23-2-4-25(5-3-23)22-32(45)46/h2-21H,22H2,1H3,(H,45,46)/b16-8+,17-9+.
What are the key properties of 2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid?
2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid has a molecular weight of 664.60 g/mol, XLogP of 9.79, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1E,4E)-5-[4-[1,1-bis[4-(1,2,2-trifluoroethenoxy)phenyl]ethyl]phenyl]-3-oxopenta-1,4-dienyl]phenyl]acetic acid is sourced from PubChem (CID 18990506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).