methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate

C21H17Cl2NO3 — CID 59509768

IUPACmethyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(Cl)c(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H17Cl2NO3/c1-26-21(25)16-9-5-6-10-19(16)24-15-11-17(22)20(18(23)12-15)27-13-14-7-3-2-4-8-14/h2-12,24H,13H2,1H3
InChIKeyBRIKAWLPFQZWDQ-UHFFFAOYSA-N
MW402.28 g/mol
LogP6.10
Rot. Bonds6

About methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate

methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate (PubChem CID 59509768) has the molecular formula C21H17Cl2NO3 and a molecular weight of 402.28 g/mol. Its IUPAC name is methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate
PubChem CID59509768
Molecular FormulaC21H17Cl2NO3
Molecular Weight402.28 g/mol
Exact Mass401.06
IUPAC Namemethyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate
SMILESCOC(=O)c1ccccc1Nc1cc(Cl)c(OCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H17Cl2NO3/c1-26-21(25)16-9-5-6-10-19(16)24-15-11-17(22)20(18(23)12-15)27-13-14-7-3-2-4-8-14/h2-12,24H,13H2,1H3
InChIKeyBRIKAWLPFQZWDQ-UHFFFAOYSA-N
XLogP6.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.28
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3,5-dichloro-4-(2-methoxyethoxy)anilino]benzoic acid
CID 11602849
3,5-dichloro-4-phenylmethoxybenzoyl chloride
CID 11255525
methyl 5-chloro-3-fluoro-2-phenylmethoxybenzoate
CID 164895372
methyl 2-[4-[(2-phenylacetyl)amino]anilino]benzoate
CID 112988435
methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate
CID 13255232
methyl 2-[(3-chloro-4-methoxyphenyl)carbamoylamino]benzoate
CID 108991935
4-methoxycarbonyl-2-methyl-3-phenylmethoxybenzoic acid
CID 90164151
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]benzoate
CID 35727693
ethane;2-(2-methoxycarbonylanilino)benzoic acid
CID 54418297
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 3,5-dichloro-4-[(3-fluorophenyl)methoxy]benzoate
CID 91682725
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate?
The IUPAC name of methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate (CID 59509768) is methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate.
What is the SMILES notation for methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate?
The canonical SMILES for methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate is COC(=O)c1ccccc1Nc1cc(Cl)c(OCc2ccccc2)c(Cl)c1.
What is the InChIKey of methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate?
The InChIKey is BRIKAWLPFQZWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO3/c1-26-21(25)16-9-5-6-10-19(16)24-15-11-17(22)20(18(23)12-15)27-13-14-7-3-2-4-8-14/h2-12,24H,13H2,1H3.
What are the key properties of methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate?
methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate has a molecular weight of 402.28 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dichloro-4-phenylmethoxyanilino)benzoate is sourced from PubChem (CID 59509768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).