3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde

C19H18O5 — CID 46226880

IUPAC3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
SMILESCOc1cc(C(=O)/C=C/c2cccc(C=O)c2)cc(OC)c1OC
InChIInChI=1S/C19H18O5/c1-22-17-10-15(11-18(23-2)19(17)24-3)16(21)8-7-13-5-4-6-14(9-13)12-20/h4-12H,1-3H3/b8-7+
InChIKeyUNINHRFRERBEBP-BQYQJAHWSA-N
MW326.35 g/mol
LogP3.42
Rot. Bonds7

About 3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde

3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde (PubChem CID 46226880) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde.

Molecular Properties

Compound Name3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
PubChem CID46226880
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
SMILESCOc1cc(C(=O)/C=C/c2cccc(C=O)c2)cc(OC)c1OC
InChIInChI=1S/C19H18O5/c1-22-17-10-15(11-18(23-2)19(17)24-3)16(21)8-7-13-5-4-6-14(9-13)12-20/h4-12H,1-3H3/b8-7+
InChIKeyUNINHRFRERBEBP-BQYQJAHWSA-N
XLogP3.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl]acetamide
CID 14763363
3-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 53402077
3-(6-methoxynaphthalen-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4815904
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
(E)-3-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379263
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
(E)-3-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
2-[2-methoxy-4-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]acetic acid
CID 56971492
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
[2-methoxy-5-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenyl] dihydrogen phosphate
CID 10151116
[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
CID 87055749

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde?
The IUPAC name of 3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde (CID 46226880) is 3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde.
What is the SMILES notation for 3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde?
The canonical SMILES for 3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde is COc1cc(C(=O)/C=C/c2cccc(C=O)c2)cc(OC)c1OC.
What is the InChIKey of 3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde?
The InChIKey is UNINHRFRERBEBP-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H18O5/c1-22-17-10-15(11-18(23-2)19(17)24-3)16(21)8-7-13-5-4-6-14(9-13)12-20/h4-12H,1-3H3/b8-7+.
What are the key properties of 3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde?
3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde has a molecular weight of 326.35 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde is sourced from PubChem (CID 46226880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).