4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol

C18H12ClNO2 — CID 174961597

IUPAC4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol
SMILESOc1ccc(-c2cc3nc(CCl)oc3c3ccccc23)cc1
InChIInChI=1S/C18H12ClNO2/c19-10-17-20-16-9-15(11-5-7-12(21)8-6-11)13-3-1-2-4-14(13)18(16)22-17/h1-9,21H,10H2
InChIKeyLPDOJNHKKRCAPI-UHFFFAOYSA-N
MW309.75 g/mol
LogP5.09
Rot. Bonds2

About 4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol

4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol (PubChem CID 174961597) has the molecular formula C18H12ClNO2 and a molecular weight of 309.75 g/mol. Its IUPAC name is 4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol.

Molecular Properties

Compound Name4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol
PubChem CID174961597
Molecular FormulaC18H12ClNO2
Molecular Weight309.75 g/mol
Exact Mass309.06
IUPAC Name4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol
SMILESOc1ccc(-c2cc3nc(CCl)oc3c3ccccc23)cc1
InChIInChI=1S/C18H12ClNO2/c19-10-17-20-16-9-15(11-5-7-12(21)8-6-11)13-3-1-2-4-14(13)18(16)22-17/h1-9,21H,10H2
InChIKeyLPDOJNHKKRCAPI-UHFFFAOYSA-N
XLogP5.09
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.75
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(dimethylamino)methyl]benzo[g][1,3]benzoxazol-5-ol
CID 118211284
7-(bromomethyl)-2-(chloromethyl)-1,3-benzoxazole
CID 130769397
4-(4-hydroxyphenyl)chromen-2-one
CID 87209427
2-(chloromethyl)-4-phenylquinoline
CID 70386210
2-(chloromethyl)-7-(trifluoromethyl)-1,3-benzoxazole
CID 118848522
2-(hydroxymethyl)-1,3-benzoxazol-7-ol
CID 130894821
2-(2-chloroethyl)benzo[g][1,3]benzoxazole
CID 14072483
3-(4-hydroxyphenyl)naphthalen-2-ol
CID 173247043
(7-chloro-1,3-benzoxazol-2-yl)methanol
CID 130132807
2-(4-hydroxyphenyl)benzo[f]chromen-3-one
CID 102366848
7-chloro-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol
CID 135409255
2-phenyl-3-[5-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]quinoxaline
CID 176818332

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol?
The IUPAC name of 4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol (CID 174961597) is 4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol.
What is the SMILES notation for 4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol?
The canonical SMILES for 4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol is Oc1ccc(-c2cc3nc(CCl)oc3c3ccccc23)cc1.
What is the InChIKey of 4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol?
The InChIKey is LPDOJNHKKRCAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO2/c19-10-17-20-16-9-15(11-5-7-12(21)8-6-11)13-3-1-2-4-14(13)18(16)22-17/h1-9,21H,10H2.
What are the key properties of 4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol?
4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol has a molecular weight of 309.75 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)benzo[g][1,3]benzoxazol-5-yl]phenol is sourced from PubChem (CID 174961597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).