benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C18H15NO4 — CID 4778573

IUPACbenzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=C(C#N)C(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C18H15NO4/c1-22-17-10-14(7-8-16(17)20)9-15(11-19)18(21)23-12-13-5-3-2-4-6-13/h2-10,20H,12H2,1H3
InChIKeyNAKJKWVQUVOCRL-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.05
Rot. Bonds5

About benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 4778573) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID4778573
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Namebenzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(C=C(C#N)C(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C18H15NO4/c1-22-17-10-14(7-8-16(17)20)9-15(11-19)18(21)23-12-13-5-3-2-4-6-13/h2-10,20H,12H2,1H3
InChIKeyNAKJKWVQUVOCRL-UHFFFAOYSA-N
XLogP3.05
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

benzyl (Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6388789
benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6211755
2-methoxyethyl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2416813
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
(Z)-2-benzoyl-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 21142147
propan-2-yl (Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2165925
benzyl (E)-2-cyano-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoate
CID 21231247
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 696275
N-[(E,2S)-4-cyano-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-1-phenylpent-4-en-2-yl]acetamide
CID 15736045

Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 4778573) is benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(C=C(C#N)C(=O)OCc2ccccc2)ccc1O.
What is the InChIKey of benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is NAKJKWVQUVOCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-22-17-10-14(7-8-16(17)20)9-15(11-19)18(21)23-12-13-5-3-2-4-6-13/h2-10,20H,12H2,1H3.
What are the key properties of benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 309.32 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 4778573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).