(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate

C18H17NO3 — CID 7978180

IUPAC(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
SMILESCc1ccc(COC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H17NO3/c1-13-3-5-16(6-4-13)12-21-18(20)14(2)22-17-9-7-15(11-19)8-10-17/h3-10,14H,12H2,1-2H3/t14-/m0/s1
InChIKeyCVRDVORGBKBZHZ-AWEZNQCLSA-N
MW295.34 g/mol
LogP3.38
Rot. Bonds5

About (4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate

(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7978180) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7978180
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate
SMILESCc1ccc(COC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H17NO3/c1-13-3-5-16(6-4-13)12-21-18(20)14(2)22-17-9-7-15(11-19)8-10-17/h3-10,14H,12H2,1-2H3/t14-/m0/s1
InChIKeyCVRDVORGBKBZHZ-AWEZNQCLSA-N
XLogP3.38
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyanophenyl)methyl (2R)-2-(4-bromophenoxy)propanoate
CID 7754814
(3-cyanophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7983583
(3-chlorophenyl)methyl (2R)-2-(4-cyanophenoxy)propanoate
CID 7984026
1,3-benzodioxol-5-ylmethyl 2-(4-cyanophenoxy)propanoate
CID 42900529
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 7670579
(3,3-dimethyl-2-oxobutyl) (2S)-2-(4-cyanophenoxy)propanoate
CID 7984032
2-[(4-methylphenyl)methoxy]ethyl 2-(4-hydroxyphenoxy)propanoate
CID 23325090
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983674
2-(4-cyanophenoxy)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 51157171
(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of (4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate (CID 7978180) is (4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for (4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for (4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate is Cc1ccc(COC(=O)[C@H](C)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is CVRDVORGBKBZHZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17NO3/c1-13-3-5-16(6-4-13)12-21-18(20)14(2)22-17-9-7-15(11-19)8-10-17/h3-10,14H,12H2,1-2H3/t14-/m0/s1.
What are the key properties of (4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate?
(4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 295.34 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7978180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).