methyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate

C26H21FN2O4 — CID 170336526

IUPACmethyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(-c3cc(C(=O)N(C)C)c(O)c4ccccc34)nc2)c(F)c1
InChIInChI=1S/C26H21FN2O4/c1-29(2)25(31)21-13-20(18-6-4-5-7-19(18)24(21)30)23-11-9-16(14-28-23)17-10-8-15(12-22(17)27)26(32)33-3/h4-14,30H,1-3H3
InChIKeyDJXGTSTXDGDFPJ-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.90
Rot. Bonds4

About methyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate

methyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate (PubChem CID 170336526) has the molecular formula C26H21FN2O4 and a molecular weight of 444.46 g/mol. Its IUPAC name is methyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate
PubChem CID170336526
Molecular FormulaC26H21FN2O4
Molecular Weight444.46 g/mol
Exact Mass444.15
IUPAC Namemethyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc(-c3cc(C(=O)N(C)C)c(O)c4ccccc34)nc2)c(F)c1
InChIInChI=1S/C26H21FN2O4/c1-29(2)25(31)21-13-20(18-6-4-5-7-19(18)24(21)30)23-11-9-16(14-28-23)17-10-8-15(12-22(17)27)26(32)33-3/h4-14,30H,1-3H3
InChIKeyDJXGTSTXDGDFPJ-UHFFFAOYSA-N
XLogP4.90
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate (CID 170336526) is methyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate is COC(=O)c1ccc(-c2ccc(-c3cc(C(=O)N(C)C)c(O)c4ccccc34)nc2)c(F)c1.
What is the InChIKey of methyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate?
The InChIKey is DJXGTSTXDGDFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4/c1-29(2)25(31)21-13-20(18-6-4-5-7-19(18)24(21)30)23-11-9-16(14-28-23)17-10-8-15(12-22(17)27)26(32)33-3/h4-14,30H,1-3H3.
What are the key properties of methyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate?
methyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate has a molecular weight of 444.46 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate is sourced from PubChem (CID 170336526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).