methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate

C24H24Cl2N2O4 — CID 71195006

IUPACmethyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate
SMILESCOC(=O)CC1=C(Nc2ccc(Cl)cc2)CC(CC(=O)OC)=C(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H24Cl2N2O4/c1-31-23(29)13-15-11-22(28-20-9-5-18(26)6-10-20)16(14-24(30)32-2)12-21(15)27-19-7-3-17(25)4-8-19/h3-10,27-28H,11-14H2,1-2H3
InChIKeyNKZYXTWEQONJHL-UHFFFAOYSA-N
MW475.37 g/mol
LogP5.95
Rot. Bonds8

About methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate

methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate (PubChem CID 71195006) has the molecular formula C24H24Cl2N2O4 and a molecular weight of 475.37 g/mol. Its IUPAC name is methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate
PubChem CID71195006
Molecular FormulaC24H24Cl2N2O4
Molecular Weight475.37 g/mol
Exact Mass474.11
IUPAC Namemethyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate
SMILESCOC(=O)CC1=C(Nc2ccc(Cl)cc2)CC(CC(=O)OC)=C(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H24Cl2N2O4/c1-31-23(29)13-15-11-22(28-20-9-5-18(26)6-10-20)16(14-24(30)32-2)12-21(15)27-19-7-3-17(25)4-8-19/h3-10,27-28H,11-14H2,1-2H3
InChIKeyNKZYXTWEQONJHL-UHFFFAOYSA-N
XLogP5.95
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.37
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate with MolForge

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Related Compounds

2,5-bis(4-chloroanilino)-4-methoxycarbonylcyclohexa-1,4-diene-1-carboxylic acid
CID 139916660
methyl 2-[2-[(4-chloroanilino)methyl]phenyl]acetate
CID 115461456
methyl 2-[4-[(4-chlorophenyl)carbamoyl]piperazin-1-yl]acetate
CID 17478962
methyl 2-[[2-(4-chlorophenyl)acetyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952798
methyl 2-[2-(chloromethyl)-3,6-difluorophenyl]acetate
CID 171019323
N-[4-(4-chloroanilino)phenyl]acetamide
CID 71397904
acetic acid;chlorobenzene;dimethyl butanedioate
CID 174884752
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]acetate
CID 27682247
methyl 3-(4-chlorophenyl)selanylpropanoate
CID 71600478
methyl 2-[4-(4-methoxyanilino)phenyl]acetate
CID 82535736
methyl 2-(4-chloro-2-cyclopropylphenyl)acetate
CID 174254257
methyl 2-[4-(4-chlorophenyl)-2-methoxyphenyl]acetate
CID 12732375

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate?
The IUPAC name of methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate (CID 71195006) is methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate.
What is the SMILES notation for methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate?
The canonical SMILES for methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate is COC(=O)CC1=C(Nc2ccc(Cl)cc2)CC(CC(=O)OC)=C(Nc2ccc(Cl)cc2)C1.
What is the InChIKey of methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate?
The InChIKey is NKZYXTWEQONJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O4/c1-31-23(29)13-15-11-22(28-20-9-5-18(26)6-10-20)16(14-24(30)32-2)12-21(15)27-19-7-3-17(25)4-8-19/h3-10,27-28H,11-14H2,1-2H3.
What are the key properties of methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate?
methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate has a molecular weight of 475.37 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,5-bis(4-chloroanilino)-4-(2-methoxy-2-oxoethyl)cyclohexa-1,4-dien-1-yl]acetate is sourced from PubChem (CID 71195006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).