(4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate

C25H20N2O4 — CID 7744557

IUPAC(4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate
SMILESCc1noc(C)c1COc1cc2ccccc2cc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C25H20N2O4/c1-16-23(17(2)31-27-16)15-29-24-12-21-6-4-3-5-20(21)11-22(24)25(28)30-14-19-9-7-18(13-26)8-10-19/h3-12H,14-15H2,1-2H3
InChIKeyXBLYFNWIHPLILQ-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.25
Rot. Bonds6

About (4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate

(4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate (PubChem CID 7744557) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate
PubChem CID7744557
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name(4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate
SMILESCc1noc(C)c1COc1cc2ccccc2cc1C(=O)OCc1ccc(C#N)cc1
InChIInChI=1S/C25H20N2O4/c1-16-23(17(2)31-27-16)15-29-24-12-21-6-4-3-5-20(21)11-22(24)25(28)30-14-19-9-7-18(13-26)8-10-19/h3-12H,14-15H2,1-2H3
InChIKeyXBLYFNWIHPLILQ-UHFFFAOYSA-N
XLogP5.25
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate
CID 41237157
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate
CID 41237251
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate
CID 55310608
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 2098412
(4-cyanophenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 2371734
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-methyl-N-phenylnaphthalene-2-carboxamide
CID 43020525
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-(4-ethoxyphenyl)naphthalene-2-carboxamide
CID 8745831
methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxynaphthalene-2-carboxylate
CID 55337962
N-[(4-cyanophenyl)methyl]-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-methylbenzamide
CID 55580007
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalen-2-yl]-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]methanone
CID 55753725
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate
CID 41237356
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate
CID 41237328

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate?
The IUPAC name of (4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate (CID 7744557) is (4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate?
The canonical SMILES for (4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate is Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)OCc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate?
The InChIKey is XBLYFNWIHPLILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-16-23(17(2)31-27-16)15-29-24-12-21-6-4-3-5-20(21)11-22(24)25(28)30-14-19-9-7-18(13-26)8-10-19/h3-12H,14-15H2,1-2H3.
What are the key properties of (4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate?
(4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 7744557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).