[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate

C26H22O5 — CID 3550111

IUPAC[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
SMILESCOc1ccc(OC)c(C(=O)C=Cc2ccc(OC(=O)C=Cc3ccccc3)cc2)c1
InChIInChI=1S/C26H22O5/c1-29-22-14-16-25(30-2)23(18-22)24(27)15-10-20-8-12-21(13-9-20)31-26(28)17-11-19-6-4-3-5-7-19/h3-18H,1-2H3
InChIKeySFBBLBRESZAUAP-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.22
Rot. Bonds8

About [4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate

[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate (PubChem CID 3550111) has the molecular formula C26H22O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
PubChem CID3550111
Molecular FormulaC26H22O5
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Name[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
SMILESCOc1ccc(OC)c(C(=O)C=Cc2ccc(OC(=O)C=Cc3ccccc3)cc2)c1
InChIInChI=1S/C26H22O5/c1-29-22-14-16-25(30-2)23(18-22)24(27)15-10-20-8-12-21(13-9-20)31-26(28)17-11-19-6-4-3-5-7-19/h3-18H,1-2H3
InChIKeySFBBLBRESZAUAP-UHFFFAOYSA-N
XLogP5.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.22
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

[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] (Z)-3-(4-methoxyphenyl)prop-2-enoate
CID 51521387
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
(E)-1-(2,5-dimethoxyphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 7515327
N-[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 54182720
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3558717
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 67994643
(E)-3-[4-(diethylamino)phenyl]-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 7947842
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 166437631
(E)-1-(2,5-dimethoxyphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 6366746
[4-[(E)-3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124253

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate?
The IUPAC name of [4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate (CID 3550111) is [4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate is COc1ccc(OC)c(C(=O)C=Cc2ccc(OC(=O)C=Cc3ccccc3)cc2)c1.
What is the InChIKey of [4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate?
The InChIKey is SFBBLBRESZAUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O5/c1-29-22-14-16-25(30-2)23(18-22)24(27)15-10-20-8-12-21(13-9-20)31-26(28)17-11-19-6-4-3-5-7-19/h3-18H,1-2H3.
What are the key properties of [4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate?
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate has a molecular weight of 414.46 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 3550111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).