2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide

C17H13Cl3FNO3 — CID 24564127

IUPAC2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C17H13Cl3FNO3/c18-11-8-12(19)14(21)7-10(11)17(23)22-2-1-9-5-13(20)16-15(6-9)24-3-4-25-16/h5-8H,1-4H2,(H,22,23)
InChIKeySMQJYXKAJWCMSD-UHFFFAOYSA-N
MW404.65 g/mol
LogP4.53
Rot. Bonds4

About 2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide

2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide (PubChem CID 24564127) has the molecular formula C17H13Cl3FNO3 and a molecular weight of 404.65 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide
PubChem CID24564127
Molecular FormulaC17H13Cl3FNO3
Molecular Weight404.65 g/mol
Exact Mass402.99
IUPAC Name2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide
SMILESO=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C17H13Cl3FNO3/c18-11-8-12(19)14(21)7-10(11)17(23)22-2-1-9-5-13(20)16-15(6-9)24-3-4-25-16/h5-8H,1-4H2,(H,22,23)
InChIKeySMQJYXKAJWCMSD-UHFFFAOYSA-N
XLogP4.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.65
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 18126425
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 55521678
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)propanamide
CID 24655179
N-[2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-2-oxoethyl]-2,5-dimethylfuran-3-carboxamide
CID 55880013
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)benzamide
CID 46977867
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 55759194
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]oxane-4-carboxamide
CID 51284088
7-amino-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]heptanamide
CID 119697992
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methylsulfinylbenzamide
CID 51284084
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(methylamino)butanamide
CID 119697998
(E)-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 24563528
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 55759344

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide?
The IUPAC name of 2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide (CID 24564127) is 2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide?
The canonical SMILES for 2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide is O=C(NCCc1cc(Cl)c2c(c1)OCCO2)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide?
The InChIKey is SMQJYXKAJWCMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl3FNO3/c18-11-8-12(19)14(21)7-10(11)17(23)22-2-1-9-5-13(20)16-15(6-9)24-3-4-25-16/h5-8H,1-4H2,(H,22,23).
What are the key properties of 2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide?
2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide has a molecular weight of 404.65 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-5-fluorobenzamide is sourced from PubChem (CID 24564127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).