2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid

C21H21NO4 — CID 20992705

IUPAC2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCCCc1ccc(OCCOc2ccccc2C=C(C#N)C(=O)O)cc1
InChIInChI=1S/C21H21NO4/c1-2-5-16-8-10-19(11-9-16)25-12-13-26-20-7-4-3-6-17(20)14-18(15-22)21(23)24/h3-4,6-11,14H,2,5,12-13H2,1H3,(H,23,24)
InChIKeyKCHWAJTUHGDWRF-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.09
Rot. Bonds9

About 2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid

2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 20992705) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
PubChem CID20992705
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
SMILESCCCc1ccc(OCCOc2ccccc2C=C(C#N)C(=O)O)cc1
InChIInChI=1S/C21H21NO4/c1-2-5-16-8-10-19(11-9-16)25-12-13-26-20-7-4-3-6-17(20)14-18(15-22)21(23)24/h3-4,6-11,14H,2,5,12-13H2,1H3,(H,23,24)
InChIKeyKCHWAJTUHGDWRF-UHFFFAOYSA-N
XLogP4.09
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
2-cyano-3-[2-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20991185
2-cyano-3-[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993620
2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide
CID 2891310
2-cyano-3-[2-[2-(2,3,5-trimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987266
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
2-cyano-3-[2-[2-(2-ethoxyphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 22684435
(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 7317517
(E)-N-benzyl-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206673

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid (CID 20992705) is 2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid is CCCc1ccc(OCCOc2ccccc2C=C(C#N)C(=O)O)cc1.
What is the InChIKey of 2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is KCHWAJTUHGDWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-2-5-16-8-10-19(11-9-16)25-12-13-26-20-7-4-3-6-17(20)14-18(15-22)21(23)24/h3-4,6-11,14H,2,5,12-13H2,1H3,(H,23,24).
What are the key properties of 2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid?
2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 351.40 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 20992705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).