methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate

C17H14O4 — CID 6232774

IUPACmethyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
SMILESCOC(=O)c1ccccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H14O4/c1-20-17(19)14-9-5-6-10-15(14)21-16(18)12-11-13-7-3-2-4-8-13/h2-12H,1H3/b12-11+
InChIKeyGHCREAPVNFRFIP-VAWYXSNFSA-N
MW282.30 g/mol
LogP3.09
Rot. Bonds4

About methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate

methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate (PubChem CID 6232774) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
PubChem CID6232774
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Namemethyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
SMILESCOC(=O)c1ccccc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H14O4/c1-20-17(19)14-9-5-6-10-15(14)21-16(18)12-11-13-7-3-2-4-8-13/h2-12H,1H3/b12-11+
InChIKeyGHCREAPVNFRFIP-VAWYXSNFSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
bis(2-propan-2-yloxycarbonylphenyl) (E)-but-2-enedioate
CID 175019361
5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854493
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
naphthalen-1-yl 3-phenylprop-2-enoate
CID 788595
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
[2-(morpholine-4-carbothioyl)phenyl] 3-phenylprop-2-enoate
CID 1142404
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate?
The IUPAC name of methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate (CID 6232774) is methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate.
What is the SMILES notation for methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate?
The canonical SMILES for methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate is COC(=O)c1ccccc1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate?
The InChIKey is GHCREAPVNFRFIP-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H14O4/c1-20-17(19)14-9-5-6-10-15(14)21-16(18)12-11-13-7-3-2-4-8-13/h2-12H,1H3/b12-11+.
What are the key properties of methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate?
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate has a molecular weight of 282.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate is sourced from PubChem (CID 6232774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).