N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide

C24H22Cl2N4O6 — CID 172839336

IUPACN-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide
SMILESCOc1ccc(Cl)cc1NC1=C(NC(C)=O)C(=O)C(Nc2cc(Cl)ccc2OC)=C(NC(C)=O)C1=O
InChIInChI=1S/C24H22Cl2N4O6/c1-11(31)27-19-21(29-15-9-13(25)5-7-17(15)35-3)24(34)20(28-12(2)32)22(23(19)33)30-16-10-14(26)6-8-18(16)36-4/h5-10,29-30H,1-4H3,(H,27,31)(H,28,32)
InChIKeyWOVDONBLLSBKPQ-UHFFFAOYSA-N
MW533.37 g/mol
LogP3.38
Rot. Bonds8

About N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide

N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide (PubChem CID 172839336) has the molecular formula C24H22Cl2N4O6 and a molecular weight of 533.37 g/mol. Its IUPAC name is N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide
PubChem CID172839336
Molecular FormulaC24H22Cl2N4O6
Molecular Weight533.37 g/mol
Exact Mass532.09
IUPAC NameN-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide
SMILESCOc1ccc(Cl)cc1NC1=C(NC(C)=O)C(=O)C(Nc2cc(Cl)ccc2OC)=C(NC(C)=O)C1=O
InChIInChI=1S/C24H22Cl2N4O6/c1-11(31)27-19-21(29-15-9-13(25)5-7-17(15)35-3)24(34)20(28-12(2)32)22(23(19)33)30-16-10-14(26)6-8-18(16)36-4/h5-10,29-30H,1-4H3,(H,27,31)(H,28,32)
InChIKeyWOVDONBLLSBKPQ-UHFFFAOYSA-N
XLogP3.38
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.37
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[5-amino-6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 22546092
N-(4-chloro-2-methoxyphenyl)acetamide
CID 593884
2-(5-chloro-2-methoxyanilino)-2-oxoacetate
CID 2300901
2-chloro-N-(5-chloro-2-methoxyphenyl)acetamide
CID 776663
N-[4-[[4-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112930326
1-(5-chloro-2-methoxyphenyl)-3-prop-1-en-2-ylurea
CID 108910159
N-[3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-4-methoxyphenyl]acetamide
CID 26952518
N-[2-chloro-4-[(5-chloro-2-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 25042468
3-chloro-4-(5-chloro-2-methoxyanilino)-1-(5-chloro-2-methoxyphenyl)pyrrole-2,5-dione
CID 1180622
N-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenyl)sulfonylacetamide
CID 27449091
5-chloro-2-methoxy-N-(2-methoxyphenyl)aniline
CID 10264756
(5-chloro-2-methoxyphenyl)hydrazine;oxalic acid
CID 175007834

Frequently Asked Questions

What is the IUPAC name of N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide?
The IUPAC name of N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide (CID 172839336) is N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide.
What is the SMILES notation for N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide?
The canonical SMILES for N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide is COc1ccc(Cl)cc1NC1=C(NC(C)=O)C(=O)C(Nc2cc(Cl)ccc2OC)=C(NC(C)=O)C1=O.
What is the InChIKey of N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide?
The InChIKey is WOVDONBLLSBKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O6/c1-11(31)27-19-21(29-15-9-13(25)5-7-17(15)35-3)24(34)20(28-12(2)32)22(23(19)33)30-16-10-14(26)6-8-18(16)36-4/h5-10,29-30H,1-4H3,(H,27,31)(H,28,32).
What are the key properties of N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide?
N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide has a molecular weight of 533.37 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetamido-2,5-bis(5-chloro-2-methoxyanilino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetamide is sourced from PubChem (CID 172839336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).