methyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate

C21H20ClNO2 — CID 51138473

IUPACmethyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Cl)cc2)C=C(C)CC1c1ccccc1
InChIInChI=1S/C21H20ClNO2/c1-14-12-18(15-6-4-3-5-7-15)20(21(24)25-2)19(13-14)23-17-10-8-16(22)9-11-17/h3-11,13,18,23H,12H2,1-2H3
InChIKeyXJUNJZUJLREKOI-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.31
Rot. Bonds4

About methyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate

methyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 51138473) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is methyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate
PubChem CID51138473
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Namemethyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(Cl)cc2)C=C(C)CC1c1ccccc1
InChIInChI=1S/C21H20ClNO2/c1-14-12-18(15-6-4-3-5-7-15)20(21(24)25-2)19(13-14)23-17-10-8-16(22)9-11-17/h3-11,13,18,23H,12H2,1-2H3
InChIKeyXJUNJZUJLREKOI-UHFFFAOYSA-N
XLogP5.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate (CID 51138473) is methyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=C(Nc2ccc(Cl)cc2)C=C(C)CC1c1ccccc1.
What is the InChIKey of methyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is XJUNJZUJLREKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2/c1-14-12-18(15-6-4-3-5-7-15)20(21(24)25-2)19(13-14)23-17-10-8-16(22)9-11-17/h3-11,13,18,23H,12H2,1-2H3.
What are the key properties of methyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate?
methyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloroanilino)-4-methyl-6-phenylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 51138473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).