1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea

C35H41N3O5 — CID 57420256

IUPAC1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOC(Cc3ccccc3O)C2)c2ccccc12
InChIInChI=1S/C35H41N3O5/c1-35(2,3)25-13-15-33(41-4)30(22-25)37-34(40)36-29-14-16-32(28-11-7-6-10-27(28)29)43-20-18-38-17-19-42-26(23-38)21-24-9-5-8-12-31(24)39/h5-16,22,26,39H,17-21,23H2,1-4H3,(H2,36,37,40)
InChIKeyRROWXOGLBNHASH-UHFFFAOYSA-N
MW583.73 g/mol
LogP6.82
Rot. Bonds9

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea

1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea (PubChem CID 57420256) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea
PubChem CID57420256
Molecular FormulaC35H41N3O5
Molecular Weight583.73 g/mol
Exact Mass583.30
IUPAC Name1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOC(Cc3ccccc3O)C2)c2ccccc12
InChIInChI=1S/C35H41N3O5/c1-35(2,3)25-13-15-33(41-4)30(22-25)37-34(40)36-29-14-16-32(28-11-7-6-10-27(28)29)43-20-18-38-17-19-42-26(23-38)21-24-9-5-8-12-31(24)39/h5-16,22,26,39H,17-21,23H2,1-4H3,(H2,36,37,40)
InChIKeyRROWXOGLBNHASH-UHFFFAOYSA-N
XLogP6.82
TPSA92.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea (CID 57420256) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea is COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(OCCN2CCOC(Cc3ccccc3O)C2)c2ccccc12.
What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea?
The InChIKey is RROWXOGLBNHASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O5/c1-35(2,3)25-13-15-33(41-4)30(22-25)37-34(40)36-29-14-16-32(28-11-7-6-10-27(28)29)43-20-18-38-17-19-42-26(23-38)21-24-9-5-8-12-31(24)39/h5-16,22,26,39H,17-21,23H2,1-4H3,(H2,36,37,40).
What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea?
1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea has a molecular weight of 583.73 g/mol, XLogP of 6.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[4-[2-[2-[(2-hydroxyphenyl)methyl]morpholin-4-yl]ethoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 57420256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).