2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C28H28N2O10 — CID 143994435

IUPAC2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(/C#N)OC(=O)CCOCCOCCOC(=O)/C(C#N)=C\c2ccc(O)c(OC)c2)cc1O
InChIInChI=1S/C28H28N2O10/c1-35-25-6-4-20(15-24(25)32)14-22(18-30)40-27(33)7-8-37-9-10-38-11-12-39-28(34)21(17-29)13-19-3-5-23(31)26(16-19)36-2/h3-6,13-16,31-32H,7-12H2,1-2H3/b21-13-,22-14-
InChIKeyZCILIUMMERFQRE-JZTLMNBPSA-N
MW552.54 g/mol
LogP3.10
Rot. Bonds15

About 2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 143994435) has the molecular formula C28H28N2O10 and a molecular weight of 552.54 g/mol. Its IUPAC name is 2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID143994435
Molecular FormulaC28H28N2O10
Molecular Weight552.54 g/mol
Exact Mass552.17
IUPAC Name2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(/C#N)OC(=O)CCOCCOCCOC(=O)/C(C#N)=C\c2ccc(O)c(OC)c2)cc1O
InChIInChI=1S/C28H28N2O10/c1-35-25-6-4-20(15-24(25)32)14-22(18-30)40-27(33)7-8-37-9-10-38-11-12-39-28(34)21(17-29)13-19-3-5-23(31)26(16-19)36-2/h3-6,13-16,31-32H,7-12H2,1-2H3/b21-13-,22-14-
InChIKeyZCILIUMMERFQRE-JZTLMNBPSA-N
XLogP3.10
TPSA177.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.54
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
2-methoxyethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 6211834
prop-2-enyl (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 7972729
2-[2-[3-[(Z)-1-cyano-2-(3,4-dimethoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl 2-cyano-3-(3,4-dimethoxyphenyl)propanoate
CID 143994430
2-thiophen-2-ylethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 54457878
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
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
2-methoxyethyl (Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 23007410
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
2-methoxyethyl (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7480705

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of 2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 143994435) is 2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(/C#N)OC(=O)CCOCCOCCOC(=O)/C(C#N)=C\c2ccc(O)c(OC)c2)cc1O.
What is the InChIKey of 2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is ZCILIUMMERFQRE-JZTLMNBPSA-N. The full InChI is InChI=1S/C28H28N2O10/c1-35-25-6-4-20(15-24(25)32)14-22(18-30)40-27(33)7-8-37-9-10-38-11-12-39-28(34)21(17-29)13-19-3-5-23(31)26(16-19)36-2/h3-6,13-16,31-32H,7-12H2,1-2H3/b21-13-,22-14-.
What are the key properties of 2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 552.54 g/mol, XLogP of 3.10, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(Z)-1-cyano-2-(3-hydroxy-4-methoxyphenyl)ethenoxy]-3-oxopropoxy]ethoxy]ethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 143994435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).