2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide

C20H9Cl7N2O3 — CID 19072795

IUPAC2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1c(Cl)cc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1Cl
InChIInChI=1S/C20H9Cl7N2O3/c21-9-4-2-1-3-8(9)19(30)29-20(31)28-18-13(25)7-15(16(26)17(18)27)32-14-6-11(23)10(22)5-12(14)24/h1-7H,(H2,28,29,30,31)
InChIKeyJWTLQGMCXDQBAQ-UHFFFAOYSA-N
MW573.47 g/mol
LogP9.01
Rot. Bonds4

About 2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide

2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide (PubChem CID 19072795) has the molecular formula C20H9Cl7N2O3 and a molecular weight of 573.47 g/mol. Its IUPAC name is 2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide
PubChem CID19072795
Molecular FormulaC20H9Cl7N2O3
Molecular Weight573.47 g/mol
Exact Mass569.84
IUPAC Name2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide
SMILESO=C(NC(=O)c1ccccc1Cl)Nc1c(Cl)cc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1Cl
InChIInChI=1S/C20H9Cl7N2O3/c21-9-4-2-1-3-8(9)19(30)29-20(31)28-18-13(25)7-15(16(26)17(18)27)32-14-6-11(23)10(22)5-12(14)24/h1-7H,(H2,28,29,30,31)
InChIKeyJWTLQGMCXDQBAQ-UHFFFAOYSA-N
XLogP9.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.47
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[[2,3,6-trichloro-4-(2,4-dichlorophenoxy)phenyl]carbamoyl]benzamide
CID 19934972
2-chloro-N-[(3-chloro-4-phenoxyphenyl)carbamoyl]benzamide
CID 13186092
2-chloro-N-[[3-chloro-4-(4-chlorophenoxy)phenyl]carbamoyl]benzamide
CID 44561285
2-chloro-N-[[5-chloro-4-[(4-chloro-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]-2-methylphenyl]carbamoyl]benzamide
CID 19072983
N-[[3-chloro-4-(2,5-dichlorophenoxy)-2,6-dimethylphenyl]carbamoyl]-2-fluorobenzamide
CID 19072870
2-(2,4-dichlorophenoxy)-N-[(3,5-dichlorophenyl)carbamoyl]benzamide
CID 2805241
2-chloro-N-[[3-chloro-4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]carbamoyl]benzamide
CID 70629375
2-chloro-N-[(4,5-dichlorothiophen-2-yl)carbamoyl]benzamide
CID 14600661
2-chloro-N-[(2,5-dichloro-3-fluorophenyl)carbamoyl]benzamide
CID 86041132
2-chloro-N-[[3,5-dichloro-4-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]carbamoyl]benzamide
CID 19073039
2-chloro-N-[[3-chloro-4-(2,4-dimethylphenoxy)-2,5-dimethylphenyl]carbamoyl]benzamide
CID 14626055
N-[(3,4-dichlorophenyl)carbamoyl]-2-methoxybenzamide
CID 19796862

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide (CID 19072795) is 2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide is O=C(NC(=O)c1ccccc1Cl)Nc1c(Cl)cc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1Cl.
What is the InChIKey of 2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide?
The InChIKey is JWTLQGMCXDQBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9Cl7N2O3/c21-9-4-2-1-3-8(9)19(30)29-20(31)28-18-13(25)7-15(16(26)17(18)27)32-14-6-11(23)10(22)5-12(14)24/h1-7H,(H2,28,29,30,31).
What are the key properties of 2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide?
2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide has a molecular weight of 573.47 g/mol, XLogP of 9.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2,3,6-trichloro-4-(2,4,5-trichlorophenoxy)phenyl]carbamoyl]benzamide is sourced from PubChem (CID 19072795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).