4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid

C27H26Cl2F3N3O3 — CID 143590074

IUPAC4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(OC/C(Nc3c(Cl)cccc3Cl)=C(/N)C(F)(F)F)cc2C)ccc1C(=O)O
InChIInChI=1S/C27H26Cl2F3N3O3/c1-15-11-17(7-9-19(15)26(36)37)13-35(3)23-10-8-18(12-16(23)2)38-14-22(25(33)27(30,31)32)34-24-20(28)5-4-6-21(24)29/h4-12,34H,13-14,33H2,1-3H3,(H,36,37)/b25-22-
InChIKeyPBMFBEQCWFLWHN-LVWGJNHUSA-N
MW568.42 g/mol
LogP7.17
Rot. Bonds9

About 4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid

4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid (PubChem CID 143590074) has the molecular formula C27H26Cl2F3N3O3 and a molecular weight of 568.42 g/mol. Its IUPAC name is 4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid
PubChem CID143590074
Molecular FormulaC27H26Cl2F3N3O3
Molecular Weight568.42 g/mol
Exact Mass567.13
IUPAC Name4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CN(C)c2ccc(OC/C(Nc3c(Cl)cccc3Cl)=C(/N)C(F)(F)F)cc2C)ccc1C(=O)O
InChIInChI=1S/C27H26Cl2F3N3O3/c1-15-11-17(7-9-19(15)26(36)37)13-35(3)23-10-8-18(12-16(23)2)38-14-22(25(33)27(30,31)32)34-24-20(28)5-4-6-21(24)29/h4-12,34H,13-14,33H2,1-3H3,(H,36,37)/b25-22-
InChIKeyPBMFBEQCWFLWHN-LVWGJNHUSA-N
XLogP7.17
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.42
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid (CID 143590074) is 4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid is Cc1cc(CN(C)c2ccc(OC/C(Nc3c(Cl)cccc3Cl)=C(/N)C(F)(F)F)cc2C)ccc1C(=O)O.
What is the InChIKey of 4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid?
The InChIKey is PBMFBEQCWFLWHN-LVWGJNHUSA-N. The full InChI is InChI=1S/C27H26Cl2F3N3O3/c1-15-11-17(7-9-19(15)26(36)37)13-35(3)23-10-8-18(12-16(23)2)38-14-22(25(33)27(30,31)32)34-24-20(28)5-4-6-21(24)29/h4-12,34H,13-14,33H2,1-3H3,(H,36,37)/b25-22-.
What are the key properties of 4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid?
4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid has a molecular weight of 568.42 g/mol, XLogP of 7.17, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-3-amino-2-(2,6-dichloroanilino)-4,4,4-trifluorobut-2-enoxy]-N,2-dimethylanilino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 143590074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).