1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate

C19H17NO4 — CID 67830676

IUPAC1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCC(OC(=O)C(C#N)=Cc1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C19H17NO4/c1-2-18(14-6-4-3-5-7-14)24-19(23)15(12-20)10-13-8-9-16(21)17(22)11-13/h3-11,18,21-22H,2H2,1H3
InChIKeySBIKOZQFEMVBDW-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.70
Rot. Bonds5

About 1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate

1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 67830676) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID67830676
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCC(OC(=O)C(C#N)=Cc1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C19H17NO4/c1-2-18(14-6-4-3-5-7-14)24-19(23)15(12-20)10-13-8-9-16(21)17(22)11-13/h3-11,18,21-22H,2H2,1H3
InChIKeySBIKOZQFEMVBDW-UHFFFAOYSA-N
XLogP3.70
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-(3,4-dihydroxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 6710706
2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 66989908
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
(E)-2-cyano-N-[3-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]propyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide;ethane
CID 143049818
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
propan-2-yl (E)-2-cyano-3-[3-[(E)-2-cyano-3-oxo-3-propan-2-yloxyprop-1-enyl]phenyl]prop-2-enoate
CID 9447251
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573
(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785
5-[(E)-2-cyano-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-2-hydroxybenzoic acid
CID 139578090
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057
1-phenylpropyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420091

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 67830676) is 1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate is CCC(OC(=O)C(C#N)=Cc1ccc(O)c(O)c1)c1ccccc1.
What is the InChIKey of 1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is SBIKOZQFEMVBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-18(14-6-4-3-5-7-14)24-19(23)15(12-20)10-13-8-9-16(21)17(22)11-13/h3-11,18,21-22H,2H2,1H3.
What are the key properties of 1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate?
1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 323.35 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl 2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 67830676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).