(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid

C18H15NO4 — CID 27422712

IUPAC(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(/C#N)C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C18H15NO4/c1-22-16-8-7-14(9-15(11-19)18(20)21)10-17(16)23-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H,20,21)/b15-9-
InChIKeyKVXWLCRMCLWZPU-DHDCSXOGSA-N
MW309.32 g/mol
LogP3.27
Rot. Bonds6

About (Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid

(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 27422712) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID27422712
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(/C#N)C(=O)O)cc1OCc1ccccc1
InChIInChI=1S/C18H15NO4/c1-22-16-8-7-14(9-15(11-19)18(20)21)10-17(16)23-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H,20,21)/b15-9-
InChIKeyKVXWLCRMCLWZPU-DHDCSXOGSA-N
XLogP3.27
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enethioamide
CID 2876034
(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2493822
(E)-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylbut-3-en-2-one
CID 22246671
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070945
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 21381862
(E)-2-cyano-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 7784022
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
CID 71424089
methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
CID 1180283
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid (CID 27422712) is (Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C(/C#N)C(=O)O)cc1OCc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is KVXWLCRMCLWZPU-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H15NO4/c1-22-16-8-7-14(9-15(11-19)18(20)21)10-17(16)23-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H,20,21)/b15-9-.
What are the key properties of (Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid?
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 309.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 27422712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).