[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate

C25H22O6 — CID 3558717

IUPAC[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccc(C(=O)C=Cc2ccc(OC(=O)c3ccccc3OC)cc2)c(OC)c1
InChIInChI=1S/C25H22O6/c1-28-19-13-14-20(24(16-19)30-3)22(26)15-10-17-8-11-18(12-9-17)31-25(27)21-6-4-5-7-23(21)29-2/h4-16H,1-3H3
InChIKeyCMVSEIZLTATMNL-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.83
Rot. Bonds8

About [4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate

[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate (PubChem CID 3558717) has the molecular formula C25H22O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is [4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
PubChem CID3558717
Molecular FormulaC25H22O6
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
SMILESCOc1ccc(C(=O)C=Cc2ccc(OC(=O)c3ccccc3OC)cc2)c(OC)c1
InChIInChI=1S/C25H22O6/c1-28-19-13-14-20(24(16-19)30-3)22(26)15-10-17-8-11-18(12-9-17)31-25(27)21-6-4-5-7-23(21)29-2/h4-16H,1-3H3
InChIKeyCMVSEIZLTATMNL-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

[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 5089614
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-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
(E)-1-(2,4-dimethoxyphenyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-en-1-one
CID 6446756
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 85442663
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxyphenyl] 2-bromobenzoate
CID 2918843
(E)-1-(2,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 7946128
[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxy-4-phenoxyphenyl)prop-2-en-1-one
CID 71593022

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate?
The IUPAC name of [4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate (CID 3558717) is [4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate.
What is the SMILES notation for [4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate?
The canonical SMILES for [4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate is COc1ccc(C(=O)C=Cc2ccc(OC(=O)c3ccccc3OC)cc2)c(OC)c1.
What is the InChIKey of [4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate?
The InChIKey is CMVSEIZLTATMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O6/c1-28-19-13-14-20(24(16-19)30-3)22(26)15-10-17-8-11-18(12-9-17)31-25(27)21-6-4-5-7-23(21)29-2/h4-16H,1-3H3.
What are the key properties of [4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate?
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate 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 [4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate is sourced from PubChem (CID 3558717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).