(4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate

C22H19NO3 — CID 84881337

IUPAC(4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)OCc3ccc(C#N)cc3)ccc2c1
InChIInChI=1S/C22H19NO3/c1-15(22(24)26-14-17-5-3-16(13-23)4-6-17)18-7-8-20-12-21(25-2)10-9-19(20)11-18/h3-12,15H,14H2,1-2H3
InChIKeyBSIPMPMXHRZAMV-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.57
Rot. Bonds5

About (4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate

(4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 84881337) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID84881337
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name(4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc(C(C)C(=O)OCc3ccc(C#N)cc3)ccc2c1
InChIInChI=1S/C22H19NO3/c1-15(22(24)26-14-17-5-3-16(13-23)4-6-17)18-7-8-20-12-21(25-2)10-9-19(20)11-18/h3-12,15H,14H2,1-2H3
InChIKeyBSIPMPMXHRZAMV-UHFFFAOYSA-N
XLogP4.57
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-cyanophenyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 26689476
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
prop-2-ynyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 500306
[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethylphosphonic acid
CID 10031094
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
[4-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]oxymethyl]cyclohexyl]methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 164936733
[3-(nitrooxymethyl)phenyl]methyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 143021689
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
3-selenocyanatopropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 164622703
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
(4-cyanophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568289
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of (4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate (CID 84881337) is (4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc(C(C)C(=O)OCc3ccc(C#N)cc3)ccc2c1.
What is the InChIKey of (4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is BSIPMPMXHRZAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c1-15(22(24)26-14-17-5-3-16(13-23)4-6-17)18-7-8-20-12-21(25-2)10-9-19(20)11-18/h3-12,15H,14H2,1-2H3.
What are the key properties of (4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate?
(4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 345.40 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 84881337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).