methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate

C27H21ClN2O4 — CID 66628309

IUPACmethyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate
SMILESCOC(=O)c1cc(Oc2ccccc2)cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)c1
InChIInChI=1S/C27H21ClN2O4/c1-30(21-10-8-20(28)9-11-21)22-12-13-25(29-17-22)26(31)18-14-19(27(32)33-2)16-24(15-18)34-23-6-4-3-5-7-23/h3-17H,1-2H3
InChIKeyLPRHERRLULMHMP-UHFFFAOYSA-N
MW472.93 g/mol
LogP6.31
Rot. Bonds7

About methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate

methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate (PubChem CID 66628309) has the molecular formula C27H21ClN2O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate
PubChem CID66628309
Molecular FormulaC27H21ClN2O4
Molecular Weight472.93 g/mol
Exact Mass472.12
IUPAC Namemethyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate
SMILESCOC(=O)c1cc(Oc2ccccc2)cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)c1
InChIInChI=1S/C27H21ClN2O4/c1-30(21-10-8-20(28)9-11-21)22-12-13-25(29-17-22)26(31)18-14-19(27(32)33-2)16-24(15-18)34-23-6-4-3-5-7-23/h3-17H,1-2H3
InChIKeyLPRHERRLULMHMP-UHFFFAOYSA-N
XLogP6.31
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate?
The IUPAC name of methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate (CID 66628309) is methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate.
What is the SMILES notation for methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate?
The canonical SMILES for methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate is COC(=O)c1cc(Oc2ccccc2)cc(C(=O)c2ccc(N(C)c3ccc(Cl)cc3)cn2)c1.
What is the InChIKey of methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate?
The InChIKey is LPRHERRLULMHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O4/c1-30(21-10-8-20(28)9-11-21)22-12-13-25(29-17-22)26(31)18-14-19(27(32)33-2)16-24(15-18)34-23-6-4-3-5-7-23/h3-17H,1-2H3.
What are the key properties of methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate?
methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate has a molecular weight of 472.93 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-5-phenoxybenzoate is sourced from PubChem (CID 66628309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).