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

C17H16O4 — CID 7766335

IUPACbenzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C17H16O4/c1-20-16-11-13(7-9-15(16)18)8-10-17(19)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+
InChIKeyDZAPHTCUSDTZAT-CSKARUKUSA-N
MW284.31 g/mol
LogP3.16
Rot. Bonds5

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

benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 7766335) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID7766335
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Namebenzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O
InChIInChI=1S/C17H16O4/c1-20-16-11-13(7-9-15(16)18)8-10-17(19)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+
InChIKeyDZAPHTCUSDTZAT-CSKARUKUSA-N
XLogP3.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 7766335) is benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCc2ccccc2)ccc1O.
What is the InChIKey of benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is DZAPHTCUSDTZAT-CSKARUKUSA-N. The full InChI is InChI=1S/C17H16O4/c1-20-16-11-13(7-9-15(16)18)8-10-17(19)21-12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3/b10-8+.
What are the key properties of benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 284.31 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7766335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).