N-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide

C19H19Cl2NO2 — CID 155540884

IUPACN-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide
SMILESC=CCC(=O)N[C@@H](CO)Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C19H19Cl2NO2/c1-2-3-19(24)22-18(12-23)8-13-4-6-14(7-5-13)15-9-16(20)11-17(21)10-15/h2,4-7,9-11,18,23H,1,3,8,12H2,(H,22,24)/t18-/m1/s1
InChIKeyQQYWTJMLUVDAMH-GOSISDBHSA-N
MW364.27 g/mol
LogP4.26
Rot. Bonds7

About N-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide

N-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide (PubChem CID 155540884) has the molecular formula C19H19Cl2NO2 and a molecular weight of 364.27 g/mol. Its IUPAC name is N-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide.

Molecular Properties

Compound NameN-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide
PubChem CID155540884
Molecular FormulaC19H19Cl2NO2
Molecular Weight364.27 g/mol
Exact Mass363.08
IUPAC NameN-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide
SMILESC=CCC(=O)N[C@@H](CO)Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C19H19Cl2NO2/c1-2-3-19(24)22-18(12-23)8-13-4-6-14(7-5-13)15-9-16(20)11-17(21)10-15/h2,4-7,9-11,18,23H,1,3,8,12H2,(H,22,24)/t18-/m1/s1
InChIKeyQQYWTJMLUVDAMH-GOSISDBHSA-N
XLogP4.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide?
The IUPAC name of N-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide (CID 155540884) is N-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide.
What is the SMILES notation for N-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide?
The canonical SMILES for N-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide is C=CCC(=O)N[C@@H](CO)Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of N-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide?
The InChIKey is QQYWTJMLUVDAMH-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19Cl2NO2/c1-2-3-19(24)22-18(12-23)8-13-4-6-14(7-5-13)15-9-16(20)11-17(21)10-15/h2,4-7,9-11,18,23H,1,3,8,12H2,(H,22,24)/t18-/m1/s1.
What are the key properties of N-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide?
N-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide has a molecular weight of 364.27 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[4-(3,5-dichlorophenyl)phenyl]-3-hydroxypropan-2-yl]but-3-enamide is sourced from PubChem (CID 155540884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).