1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea

C26H26N2O3 — CID 90578666

IUPAC1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea
SMILESCC1(C)Cc2cccc(OCC#CCNC(=O)NCc3cccc4ccccc34)c2O1
InChIInChI=1S/C26H26N2O3/c1-26(2)17-20-11-8-14-23(24(20)31-26)30-16-6-5-15-27-25(29)28-18-21-12-7-10-19-9-3-4-13-22(19)21/h3-4,7-14H,15-18H2,1-2H3,(H2,27,28,29)
InChIKeyKRTDQGKEXJIADW-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.43
Rot. Bonds5

About 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea

1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea (PubChem CID 90578666) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea
PubChem CID90578666
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea
SMILESCC1(C)Cc2cccc(OCC#CCNC(=O)NCc3cccc4ccccc34)c2O1
InChIInChI=1S/C26H26N2O3/c1-26(2)17-20-11-8-14-23(24(20)31-26)30-16-6-5-15-27-25(29)28-18-21-12-7-10-19-9-3-4-13-22(19)21/h3-4,7-14H,15-18H2,1-2H3,(H2,27,28,29)
InChIKeyKRTDQGKEXJIADW-UHFFFAOYSA-N
XLogP4.43
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea with MolForge

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-3-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]urea
CID 90578664
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3-phenylpropyl)urea
CID 90578676
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(4-methoxyphenyl)acetamide
CID 90578526
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 90578670
2-(4-chlorophenyl)-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]acetamide
CID 90578530
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90578370
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(2-methylphenoxy)acetamide
CID 90578518
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea
CID 90578657
N-[2-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylamino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 55637212
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
CID 90579593
5-bromo-N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-2-carboxamide
CID 90578545
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]furan-3-carboxamide
CID 90578636

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea?
The IUPAC name of 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea (CID 90578666) is 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea?
The canonical SMILES for 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea is CC1(C)Cc2cccc(OCC#CCNC(=O)NCc3cccc4ccccc34)c2O1.
What is the InChIKey of 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea?
The InChIKey is KRTDQGKEXJIADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-26(2)17-20-11-8-14-23(24(20)31-26)30-16-6-5-15-27-25(29)28-18-21-12-7-10-19-9-3-4-13-22(19)21/h3-4,7-14H,15-18H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea?
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea has a molecular weight of 414.51 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(naphthalen-1-ylmethyl)urea is sourced from PubChem (CID 90578666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).