2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde

C17H15FN2O3 — CID 20586169

IUPAC2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde
SMILESCOc1cc(CC=O)cc2oc(Nc3ccc(F)cc3C)nc12
InChIInChI=1S/C17H15FN2O3/c1-10-7-12(18)3-4-13(10)19-17-20-16-14(22-2)8-11(5-6-21)9-15(16)23-17/h3-4,6-9H,5H2,1-2H3,(H,19,20)
InChIKeyQKBXNZHQPCTCEG-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.77
Rot. Bonds5

About 2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde

2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde (PubChem CID 20586169) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde
PubChem CID20586169
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde
SMILESCOc1cc(CC=O)cc2oc(Nc3ccc(F)cc3C)nc12
InChIInChI=1S/C17H15FN2O3/c1-10-7-12(18)3-4-13(10)19-17-20-16-14(22-2)8-11(5-6-21)9-15(16)23-17/h3-4,6-9H,5H2,1-2H3,(H,19,20)
InChIKeyQKBXNZHQPCTCEG-UHFFFAOYSA-N
XLogP3.77
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluoro-2-methylanilino)-4-methyl-1,3-benzoxazol-6-yl]pentan-3-one
CID 142082550
3-[4-[[2-[4-methoxy-2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]butanoic acid
CID 18188108
5-(chloromethyl)-N-(4-fluoro-2-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 106956485
2-chloro-N-(4-fluoro-2-methylphenyl)-5-methoxypyrimidin-4-amine
CID 144841186
4-fluoro-1-N-(4-fluoro-2-methylphenyl)-5-methoxybenzene-1,2-diamine
CID 63599579
ethane;4-fluoro-1-methoxy-2-methylbenzene
CID 143329013
N-(4-fluoro-2-methylphenyl)formamide
CID 64992173
2-N-(4-fluoro-2-methoxyphenyl)-1,3,4-oxadiazole-2,5-diamine
CID 103436829
N-(4-fluoro-2-methylphenyl)-2-(4-methoxyphenyl)acetamide
CID 2676308
5-bromo-N-(4-fluoro-2-methylphenyl)-4-methoxypyrimidin-2-amine
CID 106998688
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 1115738
2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 62796139

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde?
The IUPAC name of 2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde (CID 20586169) is 2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde?
The canonical SMILES for 2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde is COc1cc(CC=O)cc2oc(Nc3ccc(F)cc3C)nc12.
What is the InChIKey of 2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde?
The InChIKey is QKBXNZHQPCTCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-10-7-12(18)3-4-13(10)19-17-20-16-14(22-2)8-11(5-6-21)9-15(16)23-17/h3-4,6-9H,5H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde?
2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde has a molecular weight of 314.32 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-2-methylanilino)-4-methoxy-1,3-benzoxazol-6-yl]acetaldehyde is sourced from PubChem (CID 20586169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).