2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol

C18H17NO3 — CID 117476020

IUPAC2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol
SMILESO=C=NC1(c2cccc(OCc3ccccc3)c2O)CCC1
InChIInChI=1S/C18H17NO3/c20-13-19-18(10-5-11-18)15-8-4-9-16(17(15)21)22-12-14-6-2-1-3-7-14/h1-4,6-9,21H,5,10-12H2
InChIKeyTUZXTINWEFSMKW-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.69
Rot. Bonds5

About 2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol

2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol (PubChem CID 117476020) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol.

Molecular Properties

Compound Name2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol
PubChem CID117476020
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol
SMILESO=C=NC1(c2cccc(OCc3ccccc3)c2O)CCC1
InChIInChI=1S/C18H17NO3/c20-13-19-18(10-5-11-18)15-8-4-9-16(17(15)21)22-12-14-6-2-1-3-7-14/h1-4,6-9,21H,5,10-12H2
InChIKeyTUZXTINWEFSMKW-UHFFFAOYSA-N
XLogP3.69
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-3-phenylmethoxyphenyl)cyclopentane-1-carboxylic acid
CID 117497648
1-(2-hydroxy-3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 117457732
2-[1-(aminomethyl)cyclohexyl]-6-phenylmethoxyphenol
CID 117496323
3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
1-fluoro-5-(1-isocyanatocyclobutyl)-3-methyl-2-phenylmethoxybenzene
CID 117496223
4-hydroxy-3-(1-isocyanatocyclopentyl)-5-methoxybenzoic acid
CID 117443945
2-bromo-6-phenylmethoxyphenol
CID 67346586
4-hydroxy-3-(1-isocyanatocyclobutyl)-5-methoxybenzonitrile
CID 117362274
tert-butyl N-[2-hydroxy-6-(1-isocyanatocyclobutyl)phenyl]carbamate
CID 117489643
2-(aminomethyl)-6-phenylmethoxyphenol
CID 117330545
(2-hydroxy-3-phenylmethoxyphenyl)methanediol
CID 155107233
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol?
The IUPAC name of 2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol (CID 117476020) is 2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol.
What is the SMILES notation for 2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol?
The canonical SMILES for 2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol is O=C=NC1(c2cccc(OCc3ccccc3)c2O)CCC1.
What is the InChIKey of 2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol?
The InChIKey is TUZXTINWEFSMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c20-13-19-18(10-5-11-18)15-8-4-9-16(17(15)21)22-12-14-6-2-1-3-7-14/h1-4,6-9,21H,5,10-12H2.
What are the key properties of 2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol?
2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol has a molecular weight of 295.34 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol is sourced from PubChem (CID 117476020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).