[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate

C25H22O6 — CID 6267354

IUPAC[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3cccc(OC)c3)c(OC)c2)cc1
InChIInChI=1S/C25H22O6/c1-28-20-11-9-18(10-12-20)22(26)13-7-17-8-14-23(24(15-17)30-3)31-25(27)19-5-4-6-21(16-19)29-2/h4-16H,1-3H3/b13-7+
InChIKeyLKYVVYVBFJSJSU-NTUHNPAUSA-N
MW418.45 g/mol
LogP4.83
Rot. Bonds8

About [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate

[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate (PubChem CID 6267354) has the molecular formula C25H22O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
PubChem CID6267354
Molecular FormulaC25H22O6
Molecular Weight418.45 g/mol
Exact Mass418.14
IUPAC Name[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
SMILESCOc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3cccc(OC)c3)c(OC)c2)cc1
InChIInChI=1S/C25H22O6/c1-28-20-11-9-18(10-12-20)22(26)13-7-17-8-14-23(24(15-17)30-3)31-25(27)19-5-4-6-21(16-19)29-2/h4-16H,1-3H3/b13-7+
InChIKeyLKYVVYVBFJSJSU-NTUHNPAUSA-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

[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2,6-dimethoxybenzoate
CID 6124819
[3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 5089620
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6267532
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 7710047
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6125451
[4-[(E)-3-(4-methylphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 6267304
[4-[3-(3-methoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3494985
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6124891
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
CID 8868766
[3-(3-oxo-3-phenylprop-1-enyl)phenyl] 4-methoxybenzoate
CID 5088437

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate?
The IUPAC name of [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate (CID 6267354) is [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate is COc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3cccc(OC)c3)c(OC)c2)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate?
The InChIKey is LKYVVYVBFJSJSU-NTUHNPAUSA-N. The full InChI is InChI=1S/C25H22O6/c1-28-20-11-9-18(10-12-20)22(26)13-7-17-8-14-23(24(15-17)30-3)31-25(27)19-5-4-6-21(16-19)29-2/h4-16H,1-3H3/b13-7+.
What are the key properties of [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate?
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-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 [2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate is sourced from PubChem (CID 6267354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).