2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol

C21H20NO5P — CID 137091436

IUPAC2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol
SMILESCOP(=O)(CCc1ccc(O)c(-c2nc3cc4ccccc4cc3o2)c1)OC
InChIInChI=1S/C21H20NO5P/c1-25-28(24,26-2)10-9-14-7-8-19(23)17(11-14)21-22-18-12-15-5-3-4-6-16(15)13-20(18)27-21/h3-8,11-13,23H,9-10H2,1-2H3
InChIKeyFQQHIGCQNNSANA-UHFFFAOYSA-N
MW397.37 g/mol
LogP5.38
Rot. Bonds6

About 2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol

2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol (PubChem CID 137091436) has the molecular formula C21H20NO5P and a molecular weight of 397.37 g/mol. Its IUPAC name is 2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol.

Molecular Properties

Compound Name2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol
PubChem CID137091436
Molecular FormulaC21H20NO5P
Molecular Weight397.37 g/mol
Exact Mass397.11
IUPAC Name2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol
SMILESCOP(=O)(CCc1ccc(O)c(-c2nc3cc4ccccc4cc3o2)c1)OC
InChIInChI=1S/C21H20NO5P/c1-25-28(24,26-2)10-9-14-7-8-19(23)17(11-14)21-22-18-12-15-5-3-4-6-16(15)13-20(18)27-21/h3-8,11-13,23H,9-10H2,1-2H3
InChIKeyFQQHIGCQNNSANA-UHFFFAOYSA-N
XLogP5.38
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.37
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-naphtho[2,3-f][1,3]benzoxazol-2-ylphenol
CID 137169500
3-benzo[f][1,3]benzoxazol-2-yl-4-hydroxybenzonitrile
CID 137169487
bis(3-(1,3-benzoxazol-2-yl)naphthalen-2-ol);zinc
CID 153426801
2-(2-hydroxy-5-methoxyphenyl)-1,3-benzoxazin-4-one
CID 135763141
4-amino-2-(5-ethyl-1,3-benzoxazol-2-yl)phenol
CID 653891
2,6-bis(1,3-benzoxazol-2-yl)-4-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]phenol
CID 139797678
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,4,5-trimethoxybenzamide
CID 1364043
(4-benzo[f][1,3]benzoxazol-2-ylphenyl)methanamine
CID 130449908
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dichloro-4-methoxybenzamide
CID 2279820
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide
CID 3127993
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 137066807
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412

Frequently Asked Questions

What is the IUPAC name of 2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol?
The IUPAC name of 2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol (CID 137091436) is 2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol.
What is the SMILES notation for 2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol?
The canonical SMILES for 2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol is COP(=O)(CCc1ccc(O)c(-c2nc3cc4ccccc4cc3o2)c1)OC.
What is the InChIKey of 2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol?
The InChIKey is FQQHIGCQNNSANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20NO5P/c1-25-28(24,26-2)10-9-14-7-8-19(23)17(11-14)21-22-18-12-15-5-3-4-6-16(15)13-20(18)27-21/h3-8,11-13,23H,9-10H2,1-2H3.
What are the key properties of 2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol?
2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol has a molecular weight of 397.37 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[f][1,3]benzoxazol-2-yl-4-(2-dimethoxyphosphorylethyl)phenol is sourced from PubChem (CID 137091436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).