methyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate

C18H17NO4 — CID 66685231

IUPACmethyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)C(C#N)Cc1ccc(OCc2cccc(O)c2)cc1
InChIInChI=1S/C18H17NO4/c1-22-18(21)15(11-19)9-13-5-7-17(8-6-13)23-12-14-3-2-4-16(20)10-14/h2-8,10,15,20H,9,12H2,1H3
InChIKeyQIPWRCMMJVINNW-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.83
Rot. Bonds6

About methyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate

methyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate (PubChem CID 66685231) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate
PubChem CID66685231
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Namemethyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)C(C#N)Cc1ccc(OCc2cccc(O)c2)cc1
InChIInChI=1S/C18H17NO4/c1-22-18(21)15(11-19)9-13-5-7-17(8-6-13)23-12-14-3-2-4-16(20)10-14/h2-8,10,15,20H,9,12H2,1H3
InChIKeyQIPWRCMMJVINNW-UHFFFAOYSA-N
XLogP2.83
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-3-[4-[(3-methoxyphenyl)methoxy]phenyl]propanoate;hydrochloride
CID 68667398
3-[(4-ethylphenoxy)methyl]phenol
CID 70330427
2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56639925
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
methyl (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 170966374
cyclopropane;methyl 3-(3-hydroxyphenyl)-2-methylpropanoate
CID 144688794
3-[4-(2-aminoethoxy)phenyl]-2-cyanopropanoic acid
CID 143613323
2-[[4-[(3-cyanophenyl)methoxy]phenyl]methylamino]-3-hydroxybutanamide
CID 91032921
methyl 2-[(3-hydroxyphenyl)methylamino]propanoate
CID 60780652
methyl (2S)-3-phenyl-2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoate
CID 66912841

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate?
The IUPAC name of methyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate (CID 66685231) is methyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate?
The canonical SMILES for methyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate is COC(=O)C(C#N)Cc1ccc(OCc2cccc(O)c2)cc1.
What is the InChIKey of methyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate?
The InChIKey is QIPWRCMMJVINNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-22-18(21)15(11-19)9-13-5-7-17(8-6-13)23-12-14-3-2-4-16(20)10-14/h2-8,10,15,20H,9,12H2,1H3.
What are the key properties of methyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate?
methyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate has a molecular weight of 311.34 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 66685231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).