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

C25H22O6 — CID 5089620

IUPAC[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)C=Cc2cccc(OC(=O)c3ccc(OC)c(OC)c3)c2)cc1
InChIInChI=1S/C25H22O6/c1-28-20-11-8-18(9-12-20)22(26)13-7-17-5-4-6-21(15-17)31-25(27)19-10-14-23(29-2)24(16-19)30-3/h4-16H,1-3H3
InChIKeyJIOPBRLYNDFMCD-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.83
Rot. Bonds8

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

[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate (PubChem CID 5089620) has the molecular formula C25H22O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
PubChem CID5089620
Molecular FormulaC25H22O6
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)C=Cc2cccc(OC(=O)c3ccc(OC)c(OC)c3)c2)cc1
InChIInChI=1S/C25H22O6/c1-28-20-11-8-18(9-12-20)22(26)13-7-17-5-4-6-21(15-17)31-25(27)19-10-14-23(29-2)24(16-19)30-3/h4-16H,1-3H3
InChIKeyJIOPBRLYNDFMCD-UHFFFAOYSA-N
XLogP4.83
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 3509938
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
(3-formylphenyl) 3,4-dimethoxybenzoate
CID 40560630
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 6124819
[4-[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 6124750
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] cyclopropanecarboxylate
CID 3629356

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate?
The IUPAC name of [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate (CID 5089620) is [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate?
The canonical SMILES for [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)C=Cc2cccc(OC(=O)c3ccc(OC)c(OC)c3)c2)cc1.
What is the InChIKey of [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate?
The InChIKey is JIOPBRLYNDFMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O6/c1-28-20-11-8-18(9-12-20)22(26)13-7-17-5-4-6-21(15-17)31-25(27)19-10-14-23(29-2)24(16-19)30-3/h4-16H,1-3H3.
What are the key properties of [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate?
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate has a molecular weight of 418.45 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 5089620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).