methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate

C18H18N2O4 — CID 133302692

IUPACmethyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(Nc2nc3ccccc3o2)cc1
InChIInChI=1S/C18H18N2O4/c1-22-17(21)7-4-12-23-14-10-8-13(9-11-14)19-18-20-15-5-2-3-6-16(15)24-18/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,19,20)
InChIKeyJSTFOMKUSDKNMB-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.90
Rot. Bonds7

About methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate

methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate (PubChem CID 133302692) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate
PubChem CID133302692
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(Nc2nc3ccccc3o2)cc1
InChIInChI=1S/C18H18N2O4/c1-22-17(21)7-4-12-23-14-10-8-13(9-11-14)19-18-20-15-5-2-3-6-16(15)24-18/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,19,20)
InChIKeyJSTFOMKUSDKNMB-UHFFFAOYSA-N
XLogP3.90
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[[2-(2-anilino-1,3-benzoxazol-5-yl)acetyl]amino]phenoxy]butanoate
CID 18433368
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
methyl 4-[4-[(6-cyano-2-pyridinyl)amino]phenoxy]butanoate
CID 133392532
N-[4-[[4-(1,3-benzoxazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzoxazol-2-amine
CID 14688880
ethane;N-(4-ethylphenyl)-1,3-benzoxazol-2-amine
CID 90886573
4-[4-(1,3-benzoxazol-2-yl)phenoxy]-N-hydroxybutanamide
CID 24772014
methyl 2-[[5-(1,3-benzoxazol-2-ylamino)-2-pyridinyl]oxy]propanoate
CID 134106409
N-(2-anilino-1,3-benzoxazol-5-yl)-5-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]pentanamide
CID 71554835
4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid
CID 68819554
N-(3-ethoxyphenyl)-1,3-benzoxazol-2-amine
CID 53419157
ethyl 5-[4-[(2-methylquinazolin-4-yl)amino]phenoxy]pentanoate
CID 122550142
3-(1,3-benzoxazol-2-ylamino)-2-methoxypropanoic acid
CID 106108341

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate?
The IUPAC name of methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate (CID 133302692) is methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate is COC(=O)CCCOc1ccc(Nc2nc3ccccc3o2)cc1.
What is the InChIKey of methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate?
The InChIKey is JSTFOMKUSDKNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-22-17(21)7-4-12-23-14-10-8-13(9-11-14)19-18-20-15-5-2-3-6-16(15)24-18/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,19,20).
What are the key properties of methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate?
methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate has a molecular weight of 326.35 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(1,3-benzoxazol-2-ylamino)phenoxy]butanoate is sourced from PubChem (CID 133302692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).