methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate

C17H14O4 — CID 11565405

IUPACmethyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate
SMILESCOC(=O)c1ccc(O)c(C(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C17H14O4/c1-21-17(20)13-8-10-16(19)14(11-13)15(18)9-7-12-5-3-2-4-6-12/h2-11,19H,1H3/b9-7+
InChIKeyLEXBTFNUNMOHPW-VQHVLOKHSA-N
MW282.30 g/mol
LogP3.07
Rot. Bonds4

About methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate

methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate (PubChem CID 11565405) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate
PubChem CID11565405
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Namemethyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate
SMILESCOC(=O)c1ccc(O)c(C(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C17H14O4/c1-21-17(20)13-8-10-16(19)14(11-13)15(18)9-7-12-5-3-2-4-6-12/h2-11,19H,1H3/b9-7+
InChIKeyLEXBTFNUNMOHPW-VQHVLOKHSA-N
XLogP3.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.07
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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Related Compounds

methyl 4-hydroxy-3-(5-phenylpenta-2,4-dienoyl)benzoate
CID 88788727
methyl 4-hydroxy-3-[(E)-3-oxo-5-phenylpent-4-enoyl]benzoate
CID 12533659
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
methyl 3-[(E)-3-(2-hydroxy-4,5-dimethoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 166154993
3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid
CID 54370841
[(2-hydroxy-5-methoxycarbonylphenyl)-phenylmethylidene]azanium
CID 169143867
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 146010493
(E)-1-(5-benzyl-2-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 70236184
4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5272792
4-hydroxy-3-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid
CID 54348425
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate?
The IUPAC name of methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate (CID 11565405) is methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate.
What is the SMILES notation for methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate?
The canonical SMILES for methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate is COC(=O)c1ccc(O)c(C(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate?
The InChIKey is LEXBTFNUNMOHPW-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H14O4/c1-21-17(20)13-8-10-16(19)14(11-13)15(18)9-7-12-5-3-2-4-6-12/h2-11,19H,1H3/b9-7+.
What are the key properties of methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate?
methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate has a molecular weight of 282.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]benzoate is sourced from PubChem (CID 11565405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).