1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea

C33H40N4O4 — CID 67632543

IUPAC1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(OCCO)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C33H40N4O4/c1-6-7-14-37(29-20-24-11-9-13-34-31(24)36-32(29)39)33(40)35-30-27(21(2)3)18-25(19-28(30)22(4)5)23-10-8-12-26(17-23)41-16-15-38/h8-13,17-22,38H,6-7,14-16H2,1-5H3,(H,35,40)(H,34,36,39)
InChIKeyUCVARNFCJNXPJF-UHFFFAOYSA-N
MW556.71 g/mol
LogP7.05
Rot. Bonds11

About 1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea

1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (PubChem CID 67632543) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is 1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.

Molecular Properties

Compound Name1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
PubChem CID67632543
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC Name1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea
SMILESCCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(OCCO)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C33H40N4O4/c1-6-7-14-37(29-20-24-11-9-13-34-31(24)36-32(29)39)33(40)35-30-27(21(2)3)18-25(19-28(30)22(4)5)23-10-8-12-26(17-23)41-16-15-38/h8-13,17-22,38H,6-7,14-16H2,1-5H3,(H,35,40)(H,34,36,39)
InChIKeyUCVARNFCJNXPJF-UHFFFAOYSA-N
XLogP7.05
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The IUPAC name of 1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea (CID 67632543) is 1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea.
What is the SMILES notation for 1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The canonical SMILES for 1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is CCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(OCCO)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O.
What is the InChIKey of 1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
The InChIKey is UCVARNFCJNXPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-6-7-14-37(29-20-24-11-9-13-34-31(24)36-32(29)39)33(40)35-30-27(21(2)3)18-25(19-28(30)22(4)5)23-10-8-12-26(17-23)41-16-15-38/h8-13,17-22,38H,6-7,14-16H2,1-5H3,(H,35,40)(H,34,36,39).
What are the key properties of 1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea?
1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea has a molecular weight of 556.71 g/mol, XLogP of 7.05, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-[3-(2-hydroxyethoxy)phenyl]-2,6-di(propan-2-yl)phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)urea is sourced from PubChem (CID 67632543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).