ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate

C18H18O4 — CID 10732814

IUPACethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/O)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H18O4/c1-2-21-18(20)15(13-19)11-14-7-6-10-17(12-14)22-16-8-4-3-5-9-16/h3-10,12-13,19H,2,11H2,1H3/b15-13+
InChIKeySMRBDSVXDFRMNH-FYWRMAATSA-N
MW298.34 g/mol
LogP4.03
Rot. Bonds6

About ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate

ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate (PubChem CID 10732814) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate
PubChem CID10732814
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Nameethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate
SMILESCCOC(=O)/C(=C/O)Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C18H18O4/c1-2-21-18(20)15(13-19)11-14-7-6-10-17(12-14)22-16-8-4-3-5-9-16/h3-10,12-13,19H,2,11H2,1H3/b15-13+
InChIKeySMRBDSVXDFRMNH-FYWRMAATSA-N
XLogP4.03
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 ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-hydroxy-2-[(3-phenylmethoxyphenyl)methyl]prop-2-enoate
CID 10543118
ethyl (E)-3-hydroxy-2-[(3-prop-2-enoxyphenyl)methyl]prop-2-enoate
CID 10355343
butyl 2-(3-phenoxyphenyl)acetate
CID 22123808
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10083032
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
ethyl (E)-2-[(3,5-difluorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10377061
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
CID 174876749
CID 174876749
2-(3-phenoxyphenyl)-N-(trifluoromethyl)acetamide
CID 174660546
(2-methylphenyl) 2-(3-phenoxyphenyl)acetate
CID 91335727

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate (CID 10732814) is ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate is CCOC(=O)/C(=C/O)Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate?
The InChIKey is SMRBDSVXDFRMNH-FYWRMAATSA-N. The full InChI is InChI=1S/C18H18O4/c1-2-21-18(20)15(13-19)11-14-7-6-10-17(12-14)22-16-8-4-3-5-9-16/h3-10,12-13,19H,2,11H2,1H3/b15-13+.
What are the key properties of ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate?
ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate is sourced from PubChem (CID 10732814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).