methyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate

C29H27FN2O2 — CID 155908965

IUPACmethyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(F)cn2)c(-c2ncccc2C)c1
InChIInChI=1S/C29H27FN2O2/c1-18-7-6-14-31-27(18)25-15-19(28(33)34-5)8-11-23(25)22-12-9-20(29(2,3)4)16-24(22)26-13-10-21(30)17-32-26/h6-17H,1-5H3
InChIKeyRCCYFKQZQYZRJX-UHFFFAOYSA-N
MW454.55 g/mol
LogP7.01
Rot. Bonds4

About methyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate

methyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate (PubChem CID 155908965) has the molecular formula C29H27FN2O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is methyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate
PubChem CID155908965
Molecular FormulaC29H27FN2O2
Molecular Weight454.55 g/mol
Exact Mass454.21
IUPAC Namemethyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(F)cn2)c(-c2ncccc2C)c1
InChIInChI=1S/C29H27FN2O2/c1-18-7-6-14-31-27(18)25-15-19(28(33)34-5)8-11-23(25)22-12-9-20(29(2,3)4)16-24(22)26-13-10-21(30)17-32-26/h6-17H,1-5H3
InChIKeyRCCYFKQZQYZRJX-UHFFFAOYSA-N
XLogP7.01
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate with MolForge

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Related Compounds

6-(1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)cyclopropyl)-3-pyridinecarboxylic acid
CID 3922
Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 71283262
Methyl isoquinoline-5-carboxylate
CID 313259
Methyl 6-pyridin-3-yl-2-naphthoate
CID 11594132
4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
Propyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
CID 118737373
(4-Tert-butyl-2,6-dimethylphenyl)methyl pyridine-3-carboxylate
CID 2361914
6-[1-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-vinyl]-nicotinic acid
CID 10360455
Methyl 3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoate
CID 72546278
3-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166841
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
phenyl(2-pyridinyl)methanone O-(2-methylbenzoyl)oxime
CID 5395535

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate?
The IUPAC name of methyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate (CID 155908965) is methyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate.
What is the SMILES notation for methyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate?
The canonical SMILES for methyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate is COC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(F)cn2)c(-c2ncccc2C)c1.
What is the InChIKey of methyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate?
The InChIKey is RCCYFKQZQYZRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O2/c1-18-7-6-14-31-27(18)25-15-19(28(33)34-5)8-11-23(25)22-12-9-20(29(2,3)4)16-24(22)26-13-10-21(30)17-32-26/h6-17H,1-5H3.
What are the key properties of methyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate?
methyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate has a molecular weight of 454.55 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-3-(3-methyl-2-pyridinyl)benzoate is sourced from PubChem (CID 155908965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).