4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid

C23H20Cl2F3NO4 — CID 89034573

IUPAC4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid
SMILESC=C(Cl)/C=C(\C=C/N)C(O)(C(C)c1ccc(Oc2ccc(C(=O)O)cc2)cc1Cl)C(F)(F)F
InChIInChI=1S/C23H20Cl2F3NO4/c1-13(24)11-16(9-10-29)22(32,23(26,27)28)14(2)19-8-7-18(12-20(19)25)33-17-5-3-15(4-6-17)21(30)31/h3-12,14,32H,1,29H2,2H3,(H,30,31)/b10-9-,16-11+
InChIKeyZFKPPNIZPVGGOZ-XCPYIMEESA-N
MW502.32 g/mol
LogP6.38
Rot. Bonds8

About 4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid

4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid (PubChem CID 89034573) has the molecular formula C23H20Cl2F3NO4 and a molecular weight of 502.32 g/mol. Its IUPAC name is 4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid
PubChem CID89034573
Molecular FormulaC23H20Cl2F3NO4
Molecular Weight502.32 g/mol
Exact Mass501.07
IUPAC Name4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid
SMILESC=C(Cl)/C=C(\C=C/N)C(O)(C(C)c1ccc(Oc2ccc(C(=O)O)cc2)cc1Cl)C(F)(F)F
InChIInChI=1S/C23H20Cl2F3NO4/c1-13(24)11-16(9-10-29)22(32,23(26,27)28)14(2)19-8-7-18(12-20(19)25)33-17-5-3-15(4-6-17)21(30)31/h3-12,14,32H,1,29H2,2H3,(H,30,31)/b10-9-,16-11+
InChIKeyZFKPPNIZPVGGOZ-XCPYIMEESA-N
XLogP6.38
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.32
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[4-[(4E)-4-[(Z)-2-aminoethenyl]-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]methyl]benzoate
CID 89034737
4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid
CID 90222296
methyl 4-[4-[(2S,3S,4E,5Z)-4-(aminomethylidene)-3-hydroxy-7-methoxy-3-(trifluoromethyl)octa-5,7-dien-2-yl]-3-chlorophenyl]-2-chlorobenzoate
CID 89034200
4-[4-[(2R,3S)-3-(1,3-benzodioxol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenoxy]-2-chlorobenzoic acid
CID 59507398
2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 66699365
2-chloro-5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 46940559
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46940469
2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 59507385
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 66699132
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-methoxybenzoic acid
CID 46940555
2-chloro-4-[3-chloro-4-[3-[5-(chloromethyl)-6-oxo-1H-pyridin-3-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 91569534

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid?
The IUPAC name of 4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid (CID 89034573) is 4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid?
The canonical SMILES for 4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid is C=C(Cl)/C=C(\C=C/N)C(O)(C(C)c1ccc(Oc2ccc(C(=O)O)cc2)cc1Cl)C(F)(F)F.
What is the InChIKey of 4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid?
The InChIKey is ZFKPPNIZPVGGOZ-XCPYIMEESA-N. The full InChI is InChI=1S/C23H20Cl2F3NO4/c1-13(24)11-16(9-10-29)22(32,23(26,27)28)14(2)19-8-7-18(12-20(19)25)33-17-5-3-15(4-6-17)21(30)31/h3-12,14,32H,1,29H2,2H3,(H,30,31)/b10-9-,16-11+.
What are the key properties of 4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid?
4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid has a molecular weight of 502.32 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4E)-4-[(Z)-2-aminoethenyl]-6-chloro-3-hydroxy-3-(trifluoromethyl)hepta-4,6-dien-2-yl]-3-chlorophenoxy]benzoic acid is sourced from PubChem (CID 89034573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).