methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate

C18H16O4 — CID 122392377

IUPACmethyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H16O4/c1-21-15-10-8-13(9-11-17(19)22-2)16(12-15)18(20)14-6-4-3-5-7-14/h3-12H,1-2H3/b11-9+
InChIKeyXSNIBLZTQHISMG-PKNBQFBNSA-N
MW296.32 g/mol
LogP3.11
Rot. Bonds5

About methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate

methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate (PubChem CID 122392377) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate
PubChem CID122392377
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namemethyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H16O4/c1-21-15-10-8-13(9-11-17(19)22-2)16(12-15)18(20)14-6-4-3-5-7-14/h3-12H,1-2H3/b11-9+
InChIKeyXSNIBLZTQHISMG-PKNBQFBNSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-(5-methoxy-2-methylphenyl)prop-2-enoate
CID 13415110
methyl (Z)-3-(4-methoxy-2-nitrophenyl)prop-2-enoate
CID 140551592
ethyl 3-[2-(hydrazinecarbonyl)-4-methoxyphenyl]prop-2-enoate
CID 169481027
CID 175499515
CID 175499515
CID 172864174
CID 172864174
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
N-(2-benzoyl-5-methoxyphenyl)-4-methylbenzamide
CID 139696912
methyl (E)-3-[2-[4-(4-methoxyphenoxy)phenoxy]phenyl]prop-2-enoate
CID 73427465
(4-benzoylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 43910920
(6-methoxyquinolin-3-yl)-phenylmethanone
CID 102416724
5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474148
(E)-N-(2-benzoylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 99996652

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate (CID 122392377) is methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(OC)cc1C(=O)c1ccccc1.
What is the InChIKey of methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate?
The InChIKey is XSNIBLZTQHISMG-PKNBQFBNSA-N. The full InChI is InChI=1S/C18H16O4/c1-21-15-10-8-13(9-11-17(19)22-2)16(12-15)18(20)14-6-4-3-5-7-14/h3-12H,1-2H3/b11-9+.
What are the key properties of methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate?
methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate has a molecular weight of 296.32 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-benzoyl-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 122392377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).