(E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid

C13H13NO5 — CID 171871181

IUPAC(E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C(O)C(O)C#N)cc1/C=C/C(=O)O
InChIInChI=1S/C13H13NO5/c1-19-11-4-2-9(13(18)10(15)7-14)6-8(11)3-5-12(16)17/h2-6,10,13,15,18H,1H3,(H,16,17)/b5-3+
InChIKeyINSUUBXAVGCZER-HWKANZROSA-N
MW263.25 g/mol
LogP0.71
Rot. Bonds5

About (E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid

(E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid (PubChem CID 171871181) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid
PubChem CID171871181
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid
SMILESCOc1ccc(C(O)C(O)C#N)cc1/C=C/C(=O)O
InChIInChI=1S/C13H13NO5/c1-19-11-4-2-9(13(18)10(15)7-14)6-8(11)3-5-12(16)17/h2-6,10,13,15,18H,1H3,(H,16,17)/b5-3+
InChIKeyINSUUBXAVGCZER-HWKANZROSA-N
XLogP0.71
TPSA110.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[5-(4-acetylsulfanyl-1,2-dihydroxybutyl)-2-methoxyphenyl]prop-2-enoic acid
CID 171876835
2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
CID 171870100
3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76910828
3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870839
6-(2,5-dimethoxyphenyl)-4-oxohexa-2,5-dienoic acid
CID 54025408
(E)-3-[5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2-methoxyphenyl]prop-2-enoic acid
CID 170835124
(1E,4E)-1,5-bis(5-hydroxy-2-methoxyphenyl)penta-1,4-dien-3-one
CID 51036573
3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid
CID 76915946
(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170468623
(E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231081
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid (CID 171871181) is (E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid is COc1ccc(C(O)C(O)C#N)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid?
The InChIKey is INSUUBXAVGCZER-HWKANZROSA-N. The full InChI is InChI=1S/C13H13NO5/c1-19-11-4-2-9(13(18)10(15)7-14)6-8(11)3-5-12(16)17/h2-6,10,13,15,18H,1H3,(H,16,17)/b5-3+.
What are the key properties of (E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid?
(E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 171871181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).