benzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate

C18H18O4 — CID 11098544

IUPACbenzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCc1ccccc1)[C@@H](O)c1ccc(OC)cc1
InChIInChI=1S/C18H18O4/c1-13(17(19)15-8-10-16(21-2)11-9-15)18(20)22-12-14-6-4-3-5-7-14/h3-11,17,19H,1,12H2,2H3/t17-/m1/s1
InChIKeyDJBKENKCVUCNNP-QGZVFWFLSA-N
MW298.34 g/mol
LogP3.03
Rot. Bonds6

About benzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate

benzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate (PubChem CID 11098544) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is benzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
PubChem CID11098544
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namebenzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCc1ccccc1)[C@@H](O)c1ccc(OC)cc1
InChIInChI=1S/C18H18O4/c1-13(17(19)15-8-10-16(21-2)11-9-15)18(20)22-12-14-6-4-3-5-7-14/h3-11,17,19H,1,12H2,2H3/t17-/m1/s1
InChIKeyDJBKENKCVUCNNP-QGZVFWFLSA-N
XLogP3.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.03
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 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate?
The IUPAC name of benzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate (CID 11098544) is benzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate.
What is the SMILES notation for benzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate?
The canonical SMILES for benzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate is C=C(C(=O)OCc1ccccc1)[C@@H](O)c1ccc(OC)cc1.
What is the InChIKey of benzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate?
The InChIKey is DJBKENKCVUCNNP-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H18O4/c1-13(17(19)15-8-10-16(21-2)11-9-15)18(20)22-12-14-6-4-3-5-7-14/h3-11,17,19H,1,12H2,2H3/t17-/m1/s1.
What are the key properties of benzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate?
benzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(S)-hydroxy-(4-methoxyphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 11098544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).