4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile

C19H19NO4 — CID 7757535

IUPAC4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
SMILESCCOc1ccc(C(=O)[C@H](C)Oc2ccc(C#N)cc2OC)cc1
InChIInChI=1S/C19H19NO4/c1-4-23-16-8-6-15(7-9-16)19(21)13(2)24-17-10-5-14(12-20)11-18(17)22-3/h5-11,13H,4H2,1-3H3/t13-/m0/s1
InChIKeyXMBRTMSJTBCRRI-ZDUSSCGKSA-N
MW325.36 g/mol
LogP3.62
Rot. Bonds7

About 4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile

4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile (PubChem CID 7757535) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
PubChem CID7757535
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
SMILESCCOc1ccc(C(=O)[C@H](C)Oc2ccc(C#N)cc2OC)cc1
InChIInChI=1S/C19H19NO4/c1-4-23-16-8-6-15(7-9-16)19(21)13(2)24-17-10-5-14(12-20)11-18(17)22-3/h5-11,13H,4H2,1-3H3/t13-/m0/s1
InChIKeyXMBRTMSJTBCRRI-ZDUSSCGKSA-N
XLogP3.62
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-fluorophenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 17401659
(2S)-2-(4-cyano-2-methoxyphenoxy)-N-(4-ethoxyphenyl)propanamide
CID 8978421
ethyl (2R)-2-(4-cyano-2-methoxyphenoxy)propanoate
CID 7371866
N-[4-[(2R)-2-(4-cyano-2-methoxyphenoxy)propanoyl]phenyl]-2-methylpropanamide
CID 9459206
4-[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 4804879
4-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]oxybenzonitrile
CID 7503349
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766727
2-(4-cyano-2-methoxyphenoxy)-N-(3-methylbutyl)propanamide
CID 43112203
2-(4-cyano-2-methoxyphenoxy)-N-prop-2-ynylpropanamide
CID 43112207
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811254
3-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-methylbenzonitrile
CID 107659292

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile?
The IUPAC name of 4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile (CID 7757535) is 4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile?
The canonical SMILES for 4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile is CCOc1ccc(C(=O)[C@H](C)Oc2ccc(C#N)cc2OC)cc1.
What is the InChIKey of 4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile?
The InChIKey is XMBRTMSJTBCRRI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19NO4/c1-4-23-16-8-6-15(7-9-16)19(21)13(2)24-17-10-5-14(12-20)11-18(17)22-3/h5-11,13H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile?
4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile has a molecular weight of 325.36 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile is sourced from PubChem (CID 7757535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).