[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate

C23H18O4 — CID 5088437

IUPAC[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(C=CC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C23H18O4/c1-26-20-13-11-19(12-14-20)23(25)27-21-9-5-6-17(16-21)10-15-22(24)18-7-3-2-4-8-18/h2-16H,1H3
InChIKeyLREJLDLUWGSOEY-UHFFFAOYSA-N
MW358.39 g/mol
LogP4.81
Rot. Bonds6

About [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate

[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate (PubChem CID 5088437) has the molecular formula C23H18O4 and a molecular weight of 358.39 g/mol. Its IUPAC name is [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
PubChem CID5088437
Molecular FormulaC23H18O4
Molecular Weight358.39 g/mol
Exact Mass358.12
IUPAC Name[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2cccc(C=CC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C23H18O4/c1-26-20-13-11-19(12-14-20)23(25)27-21-9-5-6-17(16-21)10-15-22(24)18-7-3-2-4-8-18/h2-16H,1H3
InChIKeyLREJLDLUWGSOEY-UHFFFAOYSA-N
XLogP4.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 54.81
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

[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3509938
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5089620
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate
CID 5087937
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate
CID 3629356
[4-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
CID 6124458
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 2-chlorobenzoate
CID 5088603
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354

Frequently Asked Questions

What is the IUPAC name of [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate?
The IUPAC name of [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate (CID 5088437) is [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate.
What is the SMILES notation for [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate?
The canonical SMILES for [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2cccc(C=CC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate?
The InChIKey is LREJLDLUWGSOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O4/c1-26-20-13-11-19(12-14-20)23(25)27-21-9-5-6-17(16-21)10-15-22(24)18-7-3-2-4-8-18/h2-16H,1H3.
What are the key properties of [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate?
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate has a molecular weight of 358.39 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate is sourced from PubChem (CID 5088437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).