methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate

C18H16O4 — CID 2844299

IUPACmethyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H16O4/c1-21-16-10-8-14(9-11-16)17(19)12-5-13-3-6-15(7-4-13)18(20)22-2/h3-12H,1-2H3
InChIKeyOJZPJHGLUOUICM-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.38
Rot. Bonds5

About methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate

methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate (PubChem CID 2844299) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
PubChem CID2844299
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namemethyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=CC(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H16O4/c1-21-16-10-8-14(9-11-16)17(19)12-5-13-3-6-15(7-4-13)18(20)22-2/h3-12H,1-2H3
InChIKeyOJZPJHGLUOUICM-UHFFFAOYSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 50
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-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
4-[3-(4-methoxyphenyl)prop-2-enoyl]benzaldehyde
CID 150176729
methyl 4-[(E)-3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]benzoate
CID 8829761
(E)-1-(4-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5357659
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
[4-[3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 3523563
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604
methyl 2-[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenoxy]acetate
CID 9067372
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
[4-[(E)-3-(4-methoxycarbonylphenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6125448
methyl 4-[3-(4-nitrophenyl)-3-oxoprop-1-enyl]benzoate
CID 3918365
(E)-1-(4-methoxyphenyl)-3-[4-(triazirin-1-yl)phenyl]prop-2-en-1-one
CID 6000631

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate (CID 2844299) is methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(C=CC(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is OJZPJHGLUOUICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-21-16-10-8-14(9-11-16)17(19)12-5-13-3-6-15(7-4-13)18(20)22-2/h3-12H,1-2H3.
What are the key properties of methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 296.32 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 2844299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).