N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide

C23H17Cl2FN2O3 — CID 59451635

IUPACN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(C)c1
InChIInChI=1S/C23H17Cl2FN2O3/c1-13-7-17(30-2)4-5-19(13)23(29)28-12-15-3-6-20(25)22(21(15)26)31-18-9-14(11-27)8-16(24)10-18/h3-10H,12H2,1-2H3,(H,28,29)
InChIKeyYYUUDJTZWGQVKC-UHFFFAOYSA-N
MW459.30 g/mol
LogP6.04
Rot. Bonds6

About N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide (PubChem CID 59451635) has the molecular formula C23H17Cl2FN2O3 and a molecular weight of 459.30 g/mol. Its IUPAC name is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide
PubChem CID59451635
Molecular FormulaC23H17Cl2FN2O3
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC NameN-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide
SMILESCOc1ccc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(C)c1
InChIInChI=1S/C23H17Cl2FN2O3/c1-13-7-17(30-2)4-5-19(13)23(29)28-12-15-3-6-20(25)22(21(15)26)31-18-9-14(11-27)8-16(24)10-18/h3-10H,12H2,1-2H3,(H,28,29)
InChIKeyYYUUDJTZWGQVKC-UHFFFAOYSA-N
XLogP6.04
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.30
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide?
The IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide (CID 59451635) is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide.
What is the SMILES notation for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide?
The canonical SMILES for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide is COc1ccc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(C)c1.
What is the InChIKey of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide?
The InChIKey is YYUUDJTZWGQVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2FN2O3/c1-13-7-17(30-2)4-5-19(13)23(29)28-12-15-3-6-20(25)22(21(15)26)31-18-9-14(11-27)8-16(24)10-18/h3-10H,12H2,1-2H3,(H,28,29).
What are the key properties of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide?
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide has a molecular weight of 459.30 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methoxy-2-methylbenzamide is sourced from PubChem (CID 59451635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).