methyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate

C20H15NO3 — CID 58553410

IUPACmethyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(-c3ccc(C#N)cc3OC)c2c1
InChIInChI=1S/C20H15NO3/c1-23-19-10-13(12-21)6-9-17(19)16-5-3-4-14-7-8-15(11-18(14)16)20(22)24-2/h3-11H,1-2H3
InChIKeyVRXJHEMKGDSOFQ-UHFFFAOYSA-N
MW317.34 g/mol
LogP4.17
Rot. Bonds3

About methyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate

methyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate (PubChem CID 58553410) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate
PubChem CID58553410
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Namemethyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(-c3ccc(C#N)cc3OC)c2c1
InChIInChI=1S/C20H15NO3/c1-23-19-10-13(12-21)6-9-17(19)16-5-3-4-14-7-8-15(11-18(14)16)20(22)24-2/h3-11H,1-2H3
InChIKeyVRXJHEMKGDSOFQ-UHFFFAOYSA-N
XLogP4.17
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate?
The IUPAC name of methyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate (CID 58553410) is methyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate?
The canonical SMILES for methyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate is COC(=O)c1ccc2cccc(-c3ccc(C#N)cc3OC)c2c1.
What is the InChIKey of methyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate?
The InChIKey is VRXJHEMKGDSOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3/c1-23-19-10-13(12-21)6-9-17(19)16-5-3-4-14-7-8-15(11-18(14)16)20(22)24-2/h3-11H,1-2H3.
What are the key properties of methyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate?
methyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-cyano-2-methoxyphenyl)naphthalene-2-carboxylate is sourced from PubChem (CID 58553410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).