N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide

C19H16ClF2NO3 — CID 604624

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1
InChIInChI=1S/C19H16ClF2NO3/c1-18(2,25)12-11-13-3-5-14(6-4-13)17(24)23-15-7-9-16(10-8-15)26-19(20,21)22/h3-10,25H,1-2H3,(H,23,24)
InChIKeyBKCOPLUKZDDUIR-UHFFFAOYSA-N
MW379.79 g/mol
LogP4.23
Rot. Bonds4

About N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide

N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide (PubChem CID 604624) has the molecular formula C19H16ClF2NO3 and a molecular weight of 379.79 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
PubChem CID604624
Molecular FormulaC19H16ClF2NO3
Molecular Weight379.79 g/mol
Exact Mass379.08
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1
InChIInChI=1S/C19H16ClF2NO3/c1-18(2,25)12-11-13-3-5-14(6-4-13)17(24)23-15-7-9-16(10-8-15)26-19(20,21)22/h3-10,25H,1-2H3,(H,23,24)
InChIKeyBKCOPLUKZDDUIR-UHFFFAOYSA-N
XLogP4.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.79
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-1-N,3-N-bis[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]benzene-1,3-dicarboxamide
CID 59571975
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
N-[4-[chloro(difluoro)methoxy]phenyl]-5,6-dimethylpyridine-3-carboxamide
CID 145388893
2-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-6-methoxypyridine-4-carboxamide
CID 166563677
4-sulfanyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 107020507
4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]benzamide
CID 110761803
N-[4-(4-methylphenoxy)phenyl]-4-(trifluoromethoxy)benzamide
CID 7925236
2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]-2-methylpropanoic acid
CID 20994189
4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2526024
6-chloro-N-[4-[chloro(difluoro)methoxy]phenyl]-5-ethylpyridine-3-carboxamide
CID 123668156
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-4-methoxybenzamide
CID 60803282
4-methylsulfinyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 51191579

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide (CID 604624) is N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide is CC(C)(O)C#Cc1ccc(C(=O)Nc2ccc(OC(F)(F)Cl)cc2)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
The InChIKey is BKCOPLUKZDDUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2NO3/c1-18(2,25)12-11-13-3-5-14(6-4-13)17(24)23-15-7-9-16(10-8-15)26-19(20,21)22/h3-10,25H,1-2H3,(H,23,24).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide has a molecular weight of 379.79 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide is sourced from PubChem (CID 604624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).