N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide

C18H16ClFN2O4 — CID 166412408

IUPACN-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)NCCOc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C18H16ClFN2O4/c1-2-17(24)22-11-3-6-16(23)13(9-11)18(25)21-7-8-26-12-4-5-15(20)14(19)10-12/h2-6,9-10,23H,1,7-8H2,(H,21,25)(H,22,24)
InChIKeyNPKGOYSBFQURNS-UHFFFAOYSA-N
MW378.79 g/mol
LogP3.12
Rot. Bonds7

About N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide

N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide (PubChem CID 166412408) has the molecular formula C18H16ClFN2O4 and a molecular weight of 378.79 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
PubChem CID166412408
Molecular FormulaC18H16ClFN2O4
Molecular Weight378.79 g/mol
Exact Mass378.08
IUPAC NameN-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(O)c(C(=O)NCCOc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C18H16ClFN2O4/c1-2-17(24)22-11-3-6-16(23)13(9-11)18(25)21-7-8-26-12-4-5-15(20)14(19)10-12/h2-6,9-10,23H,1,7-8H2,(H,21,25)(H,22,24)
InChIKeyNPKGOYSBFQURNS-UHFFFAOYSA-N
XLogP3.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[2-(3,4-difluorophenoxy)ethyl]urea
CID 112976389
1-(3-chloro-4-fluorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971573
5-fluoro-2-hydroxy-N-(2-phenoxyethyl)benzamide
CID 79532175
1-[2-(4-chlorophenoxy)ethyl]-3-(3,4-difluorophenyl)urea
CID 112971005
N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-(1-propan-2-ylpyrazol-3-yl)acetamide
CID 167843497
N-[(4-ethoxy-3-methylphenyl)methyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412477
N-(3-chloro-4-fluorophenyl)-2-hydroxy-5-iodobenzamide
CID 103602066
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)urea
CID 47194731
N-[3-chloro-4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 175055653
2-hydroxy-N-[2-(3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]-5-(prop-2-enoylamino)benzamide
CID 166412623
2-hydroxy-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(prop-2-enoylamino)benzamide
CID 166408652
N-[3-(3-chloro-4-hydroxyphenoxy)propyl]-4-(trifluoromethoxy)benzamide
CID 174391022

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide (CID 166412408) is N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(O)c(C(=O)NCCOc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
The InChIKey is NPKGOYSBFQURNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O4/c1-2-17(24)22-11-3-6-16(23)13(9-11)18(25)21-7-8-26-12-4-5-15(20)14(19)10-12/h2-6,9-10,23H,1,7-8H2,(H,21,25)(H,22,24).
What are the key properties of N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide?
N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide has a molecular weight of 378.79 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-fluorophenoxy)ethyl]-2-hydroxy-5-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 166412408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).