4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid

C24H22Cl2F3NO5 — CID 90222296

IUPAC4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid
SMILES[H]/N=C/C=C(\C=C(/C)Cl)C(O)(C(C)c1ccc(Oc2ccc(C(=O)O)c(OC)c2)cc1Cl)C(F)(F)F
InChIInChI=1S/C24H22Cl2F3NO5/c1-13(25)10-15(8-9-30)23(33,24(27,28)29)14(2)18-6-4-16(11-20(18)26)35-17-5-7-19(22(31)32)21(12-17)34-3/h4-12,14,30,33H,1-3H3,(H,31,32)/b13-10+,15-8+,30-9+
InChIKeyBUTWNEFIDMSNBC-KYZJFTBSSA-N
MW532.34 g/mol
LogP6.95
Rot. Bonds9

About 4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid

4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid (PubChem CID 90222296) has the molecular formula C24H22Cl2F3NO5 and a molecular weight of 532.34 g/mol. Its IUPAC name is 4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid
PubChem CID90222296
Molecular FormulaC24H22Cl2F3NO5
Molecular Weight532.34 g/mol
Exact Mass531.08
IUPAC Name4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid
SMILES[H]/N=C/C=C(\C=C(/C)Cl)C(O)(C(C)c1ccc(Oc2ccc(C(=O)O)c(OC)c2)cc1Cl)C(F)(F)F
InChIInChI=1S/C24H22Cl2F3NO5/c1-13(25)10-15(8-9-30)23(33,24(27,28)29)14(2)18-6-4-16(11-20(18)26)35-17-5-7-19(22(31)32)21(12-17)34-3/h4-12,14,30,33H,1-3H3,(H,31,32)/b13-10+,15-8+,30-9+
InChIKeyBUTWNEFIDMSNBC-KYZJFTBSSA-N
XLogP6.95
TPSA99.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.34
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid?
The IUPAC name of 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) is 4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid?
The canonical SMILES for 4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid is [H]/N=C/C=C(\C=C(/C)Cl)C(O)(C(C)c1ccc(Oc2ccc(C(=O)O)c(OC)c2)cc1Cl)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid?
The InChIKey is BUTWNEFIDMSNBC-KYZJFTBSSA-N. The full InChI is InChI=1S/C24H22Cl2F3NO5/c1-13(25)10-15(8-9-30)23(33,24(27,28)29)14(2)18-6-4-16(11-20(18)26)35-17-5-7-19(22(31)32)21(12-17)34-3/h4-12,14,30,33H,1-3H3,(H,31,32)/b13-10+,15-8+,30-9+.
What are the key properties of 4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid?
4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid has a molecular weight of 532.34 g/mol, XLogP of 6.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(E,4E)-6-chloro-3-hydroxy-4-(2-iminoethylidene)-3-(trifluoromethyl)hept-5-en-2-yl]phenoxy]-2-methoxybenzoic acid is sourced from PubChem (CID 90222296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).