ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde

C21H21NO7 — CID 163364809

IUPACethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
SMILESCCOC(=O)/C(C#N)=C/c1ccc(O)c(OC)c1.COc1cc(C=O)ccc1O
InChIInChI=1S/C13H13NO4.C8H8O3/c1-3-18-13(16)10(8-14)6-9-4-5-11(15)12(7-9)17-2;1-11-8-4-6(5-9)2-3-7(8)10/h4-7,15H,3H2,1-2H3;2-5,10H,1H3/b10-6+;
InChIKeySTMUWZUCGZSDRU-AAGWESIMSA-N
MW399.40 g/mol
LogP3.08
Rot. Bonds6

About ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde

ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde (PubChem CID 163364809) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
PubChem CID163364809
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Nameethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
SMILESCCOC(=O)/C(C#N)=C/c1ccc(O)c(OC)c1.COc1cc(C=O)ccc1O
InChIInChI=1S/C13H13NO4.C8H8O3/c1-3-18-13(16)10(8-14)6-9-4-5-11(15)12(7-9)17-2;1-11-8-4-6(5-9)2-3-7(8)10/h4-7,15H,3H2,1-2H3;2-5,10H,1H3/b10-6+;
InChIKeySTMUWZUCGZSDRU-AAGWESIMSA-N
XLogP3.08
TPSA126.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 50871424
2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418
ethyl (E)-2-cyano-3-(3-methoxy-4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89086125
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioamide
CID 885262
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde?
The IUPAC name of ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde (CID 163364809) is ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde.
What is the SMILES notation for ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde?
The canonical SMILES for ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde is CCOC(=O)/C(C#N)=C/c1ccc(O)c(OC)c1.COc1cc(C=O)ccc1O.
What is the InChIKey of ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde?
The InChIKey is STMUWZUCGZSDRU-AAGWESIMSA-N. The full InChI is InChI=1S/C13H13NO4.C8H8O3/c1-3-18-13(16)10(8-14)6-9-4-5-11(15)12(7-9)17-2;1-11-8-4-6(5-9)2-3-7(8)10/h4-7,15H,3H2,1-2H3;2-5,10H,1H3/b10-6+;.
What are the key properties of ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde?
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde has a molecular weight of 399.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde is sourced from PubChem (CID 163364809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).