2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol

C15H17NO3 — CID 115066633

IUPAC2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
SMILESCOc1ccc(Cc2nc3c(o2)CC(O)CC3)cc1
InChIInChI=1S/C15H17NO3/c1-18-12-5-2-10(3-6-12)8-15-16-13-7-4-11(17)9-14(13)19-15/h2-3,5-6,11,17H,4,7-9H2,1H3
InChIKeyGVYKLLWKAGIZEP-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.12
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol

2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol (PubChem CID 115066633) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
PubChem CID115066633
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
SMILESCOc1ccc(Cc2nc3c(o2)CC(O)CC3)cc1
InChIInChI=1S/C15H17NO3/c1-18-12-5-2-10(3-6-12)8-15-16-13-7-4-11(17)9-14(13)19-15/h2-3,5-6,11,17H,4,7-9H2,1H3
InChIKeyGVYKLLWKAGIZEP-UHFFFAOYSA-N
XLogP2.12
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methylphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
CID 115066575
6-[(4-methoxyphenyl)methyl]-2,3,4,7-tetrahydro-1H-indolo[2,3-c]quinolin-2-ol
CID 44819444
2-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-5-ol
CID 115066177
2-[(4-bromophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-5-amine
CID 115066256
4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 63349298
2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-5-ol
CID 115065955
2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-5-carbaldehyde
CID 82160122
2-[(4-methoxyphenyl)methyl]-[1,3]oxazolo[4,5-b]pyridine
CID 82337417
2-[(4-methoxyphenyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-ol
CID 115065953
2-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol
CID 115066484
N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 53089603
(2-benzyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)-(2,6-difluoro-4-methoxyphenyl)methanone
CID 169413708

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol (CID 115066633) is 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol is COc1ccc(Cc2nc3c(o2)CC(O)CC3)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol?
The InChIKey is GVYKLLWKAGIZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-18-12-5-2-10(3-6-12)8-15-16-13-7-4-11(17)9-14(13)19-15/h2-3,5-6,11,17H,4,7-9H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol?
2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol has a molecular weight of 259.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzoxazol-6-ol is sourced from PubChem (CID 115066633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).