[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate

C28H28O5 — CID 6124665

IUPAC[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
SMILESCOc1ccc(C(=O)/C=C/c2cccc(OC(=O)c3ccc(C(C)(C)C)cc3)c2)c(OC)c1
InChIInChI=1S/C28H28O5/c1-28(2,3)21-12-10-20(11-13-21)27(30)33-23-8-6-7-19(17-23)9-16-25(29)24-15-14-22(31-4)18-26(24)32-5/h6-18H,1-5H3/b16-9+
InChIKeyDEMQYWGTSKJVIH-CXUHLZMHSA-N
MW444.53 g/mol
LogP6.12
Rot. Bonds7

About [3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate

[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate (PubChem CID 6124665) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is [3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
PubChem CID6124665
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Name[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
SMILESCOc1ccc(C(=O)/C=C/c2cccc(OC(=O)c3ccc(C(C)(C)C)cc3)c2)c(OC)c1
InChIInChI=1S/C28H28O5/c1-28(2,3)21-12-10-20(11-13-21)27(30)33-23-8-6-7-19(17-23)9-16-25(29)24-15-14-22(31-4)18-26(24)32-5/h6-18H,1-5H3/b16-9+
InChIKeyDEMQYWGTSKJVIH-CXUHLZMHSA-N
XLogP6.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 5089614
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985
[3-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 6267434
[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 7710062
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5089620
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234
[4-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6124128

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate?
The IUPAC name of [3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate (CID 6124665) is [3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate is COc1ccc(C(=O)/C=C/c2cccc(OC(=O)c3ccc(C(C)(C)C)cc3)c2)c(OC)c1.
What is the InChIKey of [3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate?
The InChIKey is DEMQYWGTSKJVIH-CXUHLZMHSA-N. The full InChI is InChI=1S/C28H28O5/c1-28(2,3)21-12-10-20(11-13-21)27(30)33-23-8-6-7-19(17-23)9-16-25(29)24-15-14-22(31-4)18-26(24)32-5/h6-18H,1-5H3/b16-9+.
What are the key properties of [3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate?
[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate has a molecular weight of 444.53 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 6124665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).