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

C24H20O4 — CID 6267234

IUPAC[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(C(=O)/C=C/c2cccc(OC(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C24H20O4/c1-17-6-9-20(10-7-17)24(26)28-22-5-3-4-18(16-22)8-15-23(25)19-11-13-21(27-2)14-12-19/h3-16H,1-2H3/b15-8+
InChIKeyWWCKZQNMRRXZOT-OVCLIPMQSA-N
MW372.42 g/mol
LogP5.12
Rot. Bonds6

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

[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (PubChem CID 6267234) has the molecular formula C24H20O4 and a molecular weight of 372.42 g/mol. Its IUPAC name is [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
PubChem CID6267234
Molecular FormulaC24H20O4
Molecular Weight372.42 g/mol
Exact Mass372.14
IUPAC Name[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(C(=O)/C=C/c2cccc(OC(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C24H20O4/c1-17-6-9-20(10-7-17)24(26)28-22-5-3-4-18(16-22)8-15-23(25)19-11-13-21(27-2)14-12-19/h3-16H,1-2H3/b15-8+
InChIKeyWWCKZQNMRRXZOT-OVCLIPMQSA-N
XLogP5.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.12
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-[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
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 6267304
[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2-chlorobenzoate
CID 3475922
[3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6267120
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate
CID 3629356
(E)-3-(3-methoxyphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12632556

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The IUPAC name of [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (CID 6267234) is [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is COc1ccc(C(=O)/C=C/c2cccc(OC(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The InChIKey is WWCKZQNMRRXZOT-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H20O4/c1-17-6-9-20(10-7-17)24(26)28-22-5-3-4-18(16-22)8-15-23(25)19-11-13-21(27-2)14-12-19/h3-16H,1-2H3/b15-8+.
What are the key properties of [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate has a molecular weight of 372.42 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 6267234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).