2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid

C13H13NO3 — CID 20985500

IUPAC2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1cccc(C=C(C#N)C(=O)O)c1
InChIInChI=1S/C13H13NO3/c1-2-6-17-12-5-3-4-10(8-12)7-11(9-14)13(15)16/h3-5,7-8H,2,6H2,1H3,(H,15,16)
InChIKeyLYDOHOJVJBECOQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.47
Rot. Bonds5

About 2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid

2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid (PubChem CID 20985500) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
PubChem CID20985500
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1cccc(C=C(C#N)C(=O)O)c1
InChIInChI=1S/C13H13NO3/c1-2-6-17-12-5-3-4-10(8-12)7-11(9-14)13(15)16/h3-5,7-8H,2,6H2,1H3,(H,15,16)
InChIKeyLYDOHOJVJBECOQ-UHFFFAOYSA-N
XLogP2.47
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-cyano-3-[3-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984275
2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685540
2-cyano-3-[3-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22682178
2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
CID 76888719
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
2-[(3-pentoxyphenyl)methylidene]propanedinitrile
CID 83476785
(E)-2-(4-methoxyphenyl)-3-(3-propoxyphenyl)prop-2-enoic acid
CID 22685167
1-(2-nitrobut-1-enyl)-3-propoxybenzene
CID 76945194
2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 2853976
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994
3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 76877956

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid (CID 20985500) is 2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid is CCCOc1cccc(C=C(C#N)C(=O)O)c1.
What is the InChIKey of 2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid?
The InChIKey is LYDOHOJVJBECOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-6-17-12-5-3-4-10(8-12)7-11(9-14)13(15)16/h3-5,7-8H,2,6H2,1H3,(H,15,16).
What are the key properties of 2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid?
2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-propoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 20985500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).