[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate

C23H17ClO4 — CID 3509938

IUPAC[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
SMILESCOc1ccc(C(=O)C=Cc2cccc(OC(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C23H17ClO4/c1-27-20-12-8-17(9-13-20)22(25)14-5-16-3-2-4-21(15-16)28-23(26)18-6-10-19(24)11-7-18/h2-15H,1H3
InChIKeyBJTZQNQMIHUTLH-UHFFFAOYSA-N
MW392.84 g/mol
LogP5.46
Rot. Bonds6

About [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate

[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate (PubChem CID 3509938) has the molecular formula C23H17ClO4 and a molecular weight of 392.84 g/mol. Its IUPAC name is [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
PubChem CID3509938
Molecular FormulaC23H17ClO4
Molecular Weight392.84 g/mol
Exact Mass392.08
IUPAC Name[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
SMILESCOc1ccc(C(=O)C=Cc2cccc(OC(=O)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C23H17ClO4/c1-27-20-12-8-17(9-13-20)22(25)14-5-16-3-2-4-21(15-16)28-23(26)18-6-10-19(24)11-7-18/h2-15H,1H3
InChIKeyBJTZQNQMIHUTLH-UHFFFAOYSA-N
XLogP5.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.84
LogP ≤ 55.46
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

[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
[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-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 6267434
[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-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3509711
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2-bromobenzoate
CID 6124621
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate
CID 3629356
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 4659684
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-fluorobenzoate
CID 5087937

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate (CID 3509938) is [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate is COc1ccc(C(=O)C=Cc2cccc(OC(=O)c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate?
The InChIKey is BJTZQNQMIHUTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO4/c1-27-20-12-8-17(9-13-20)22(25)14-5-16-3-2-4-21(15-16)28-23(26)18-6-10-19(24)11-7-18/h2-15H,1H3.
What are the key properties of [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate?
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate has a molecular weight of 392.84 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 3509938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).