(3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate

C18H17NO4 — CID 47718097

IUPAC(3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate
SMILESCOc1cccc(COC(=O)C(C)Oc2cccc(C#N)c2)c1
InChIInChI=1S/C18H17NO4/c1-13(23-17-8-3-5-14(9-17)11-19)18(20)22-12-15-6-4-7-16(10-15)21-2/h3-10,13H,12H2,1-2H3
InChIKeyAGGZSCMUYFVQPP-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.08
Rot. Bonds6

About (3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate

(3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate (PubChem CID 47718097) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate
PubChem CID47718097
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate
SMILESCOc1cccc(COC(=O)C(C)Oc2cccc(C#N)c2)c1
InChIInChI=1S/C18H17NO4/c1-13(23-17-8-3-5-14(9-17)11-19)18(20)22-12-15-6-4-7-16(10-15)21-2/h3-10,13H,12H2,1-2H3
InChIKeyAGGZSCMUYFVQPP-UHFFFAOYSA-N
XLogP3.08
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
(3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7984026
(3-methoxyphenyl)methyl 2-(2,3-dichlorophenoxy)propanoate
CID 55684575
(3-cyanophenyl)methyl 5-(3-methoxyphenyl)-3-oxopentanoate
CID 68847873
(2R)-2-(3-cyanophenoxy)-N-(3-methoxyphenyl)propanamide
CID 7964267
(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate
CID 61277798
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
2-(3-cyanophenoxy)-N-methylpropanamide
CID 43085589
(3-methoxyphenyl)methyl 2-amino-3-methoxypropanoate
CID 81084881
(3-methoxyphenyl)methyl N-propan-2-ylcarbamate
CID 23548690
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
CID 7978180

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate?
The IUPAC name of (3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate (CID 47718097) is (3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate.
What is the SMILES notation for (3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate?
The canonical SMILES for (3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate is COc1cccc(COC(=O)C(C)Oc2cccc(C#N)c2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate?
The InChIKey is AGGZSCMUYFVQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-13(23-17-8-3-5-14(9-17)11-19)18(20)22-12-15-6-4-7-16(10-15)21-2/h3-10,13H,12H2,1-2H3.
What are the key properties of (3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate?
(3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate has a molecular weight of 311.34 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 2-(3-cyanophenoxy)propanoate is sourced from PubChem (CID 47718097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).