1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea

C29H28FN3O3 — CID 68530013

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-c2ccccc2CO)cc1F
InChIInChI=1S/C29H28FN3O3/c1-29(2,3)22-11-6-7-13-26(22)36-27-25(12-8-16-31-27)33-28(35)32-24-15-14-19(17-23(24)30)21-10-5-4-9-20(21)18-34/h4-17,34H,18H2,1-3H3,(H2,32,33,35)
InChIKeyZVJRESHGXPQJRG-UHFFFAOYSA-N
MW485.56 g/mol
LogP7.11
Rot. Bonds6

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea (PubChem CID 68530013) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea
PubChem CID68530013
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-c2ccccc2CO)cc1F
InChIInChI=1S/C29H28FN3O3/c1-29(2,3)22-11-6-7-13-26(22)36-27-25(12-8-16-31-27)33-28(35)32-24-15-14-19(17-23(24)30)21-10-5-4-9-20(21)18-34/h4-17,34H,18H2,1-3H3,(H2,32,33,35)
InChIKeyZVJRESHGXPQJRG-UHFFFAOYSA-N
XLogP7.11
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea (CID 68530013) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(-c2ccccc2CO)cc1F.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea?
The InChIKey is ZVJRESHGXPQJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-29(2,3)22-11-6-7-13-26(22)36-27-25(12-8-16-31-27)33-28(35)32-24-15-14-19(17-23(24)30)21-10-5-4-9-20(21)18-34/h4-17,34H,18H2,1-3H3,(H2,32,33,35).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea has a molecular weight of 485.56 g/mol, XLogP of 7.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-[2-fluoro-4-[2-(hydroxymethyl)phenyl]phenyl]urea is sourced from PubChem (CID 68530013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).