methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate

C29H27ClN2O2 — CID 155133609

IUPACmethyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(Nc2ccc(-c3ccccc3C(C)C)cc2Cl)cc1
InChIInChI=1S/C29H27ClN2O2/c1-19(2)23-8-4-5-9-24(23)20-12-17-28(26(30)18-20)32-22-15-13-21(14-16-22)31-27-11-7-6-10-25(27)29(33)34-3/h4-19,31-32H,1-3H3
InChIKeyUFJYAMMBUMDXOC-UHFFFAOYSA-N
MW471.00 g/mol
LogP8.40
Rot. Bonds7

About methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate

methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate (PubChem CID 155133609) has the molecular formula C29H27ClN2O2 and a molecular weight of 471.00 g/mol. Its IUPAC name is methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate
PubChem CID155133609
Molecular FormulaC29H27ClN2O2
Molecular Weight471.00 g/mol
Exact Mass470.18
IUPAC Namemethyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(Nc2ccc(-c3ccccc3C(C)C)cc2Cl)cc1
InChIInChI=1S/C29H27ClN2O2/c1-19(2)23-8-4-5-9-24(23)20-12-17-28(26(30)18-20)32-22-15-13-21(14-16-22)31-27-11-7-6-10-25(27)29(33)34-3/h4-19,31-32H,1-3H3
InChIKeyUFJYAMMBUMDXOC-UHFFFAOYSA-N
XLogP8.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
2-[4-[2-chloro-4-[2-(trifluoromethyl)phenyl]anilino]anilino]benzoic acid
CID 155134025
methyl 2-[4-(2-methylpropanoylamino)anilino]benzoate
CID 112988412
methyl 2-(4-acetamidoanilino)benzoate
CID 112988409
methyl 5-amino-2-(2-chloroanilino)benzoate
CID 61305288
methyl 2-[[6-(2-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoate
CID 112865514
methyl 2-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 22301794
methyl 2-[3-(2-aminoanilino)-4-(3-chloroanilino)phenyl]benzoate
CID 129200551
methyl 2-[[7-(2-methoxycarbonylanilino)-9,9-dimethylfluoren-2-yl]amino]benzoate
CID 58489827
methyl 2-chloro-4-(2-fluorophenyl)benzoate
CID 75488279
methyl 2-(4-benzamidoanilino)benzoate
CID 112988422
methyl 2-amino-3-(2,4-dichloroanilino)benzoate
CID 115544295

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate?
The IUPAC name of methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate (CID 155133609) is methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate.
What is the SMILES notation for methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate?
The canonical SMILES for methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate is COC(=O)c1ccccc1Nc1ccc(Nc2ccc(-c3ccccc3C(C)C)cc2Cl)cc1.
What is the InChIKey of methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate?
The InChIKey is UFJYAMMBUMDXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O2/c1-19(2)23-8-4-5-9-24(23)20-12-17-28(26(30)18-20)32-22-15-13-21(14-16-22)31-27-11-7-6-10-25(27)29(33)34-3/h4-19,31-32H,1-3H3.
What are the key properties of methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate?
methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate has a molecular weight of 471.00 g/mol, XLogP of 8.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-chloro-4-(2-propan-2-ylphenyl)anilino]anilino]benzoate is sourced from PubChem (CID 155133609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).