N-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide

C21H22F3NO5 — CID 23141398

IUPACN-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide
SMILESCOc1ccc(C(=O)NCC(O)CCO)cc1/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO5/c1-29-19-9-6-16(20(28)25-13-17(27)10-11-26)12-15(19)5-2-14-3-7-18(8-4-14)30-21(22,23)24/h2-9,12,17,26-27H,10-11,13H2,1H3,(H,25,28)/b5-2+
InChIKeyPTPSFXHIKIYJIF-GORDUTHDSA-N
MW425.40 g/mol
LogP3.24
Rot. Bonds9

About N-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide

N-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide (PubChem CID 23141398) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is N-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide.

Molecular Properties

Compound NameN-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide
PubChem CID23141398
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC NameN-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide
SMILESCOc1ccc(C(=O)NCC(O)CCO)cc1/C=C/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO5/c1-29-19-9-6-16(20(28)25-13-17(27)10-11-26)12-15(19)5-2-14-3-7-18(8-4-14)30-21(22,23)24/h2-9,12,17,26-27H,10-11,13H2,1H3,(H,25,28)/b5-2+
InChIKeyPTPSFXHIKIYJIF-GORDUTHDSA-N
XLogP3.24
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide?
The IUPAC name of N-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide (CID 23141398) is N-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide.
What is the SMILES notation for N-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide?
The canonical SMILES for N-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide is COc1ccc(C(=O)NCC(O)CCO)cc1/C=C/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide?
The InChIKey is PTPSFXHIKIYJIF-GORDUTHDSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-29-19-9-6-16(20(28)25-13-17(27)10-11-26)12-15(19)5-2-14-3-7-18(8-4-14)30-21(22,23)24/h2-9,12,17,26-27H,10-11,13H2,1H3,(H,25,28)/b5-2+.
What are the key properties of N-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide?
N-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide has a molecular weight of 425.40 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dihydroxybutyl)-4-methoxy-3-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]benzamide is sourced from PubChem (CID 23141398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).