3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one

C21H24O6 — CID 67778495

IUPAC3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccccc2)cc(OC)c1OCOC(C)OC
InChIInChI=1S/C21H24O6/c1-15(23-2)26-14-27-21-19(24-3)12-16(13-20(21)25-4)10-11-18(22)17-8-6-5-7-9-17/h5-13,15H,14H2,1-4H3
InChIKeyPYZRKSGGAJYXKC-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.95
Rot. Bonds10

About 3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one

3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one (PubChem CID 67778495) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one
PubChem CID67778495
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one
SMILESCOc1cc(C=CC(=O)c2ccccc2)cc(OC)c1OCOC(C)OC
InChIInChI=1S/C21H24O6/c1-15(23-2)26-14-27-21-19(24-3)12-16(13-20(21)25-4)10-11-18(22)17-8-6-5-7-9-17/h5-13,15H,14H2,1-4H3
InChIKeyPYZRKSGGAJYXKC-UHFFFAOYSA-N
XLogP3.95
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-phenylprop-2-en-1-one
CID 71724298
3-(4-ethoxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 76879740
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
CID 6124891
3-(3-methoxy-4-prop-2-enoxyphenyl)-1-phenylprop-2-en-1-one
CID 75849735
3-(3,5-dimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 54421018
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(1E,6E)-4-amino-4-(3-aminopropyl)-1,7-bis[3-methoxy-4-(1-methoxyethoxymethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 70482526
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
N-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenoxy]acetamide
CID 10916657
(2E,4E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 127042887
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one (CID 67778495) is 3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one is COc1cc(C=CC(=O)c2ccccc2)cc(OC)c1OCOC(C)OC.
What is the InChIKey of 3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is PYZRKSGGAJYXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-15(23-2)26-14-27-21-19(24-3)12-16(13-20(21)25-4)10-11-18(22)17-8-6-5-7-9-17/h5-13,15H,14H2,1-4H3.
What are the key properties of 3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one?
3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 372.42 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethoxy-4-(1-methoxyethoxymethoxy)phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 67778495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).