(E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal

C20H18O6 — CID 14302930

IUPAC(E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal
SMILESCOc1cc(/C=C/C=O)cc(-c2cc(/C=C/C=O)cc(OC)c2O)c1O
InChIInChI=1S/C20H18O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h3-12,23-24H,1-2H3/b5-3+,6-4+
InChIKeyBXGJFNPJWJYPAB-GGWOSOGESA-N
MW354.36 g/mol
LogP3.21
Rot. Bonds7

About (E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal

(E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal (PubChem CID 14302930) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is (E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal
PubChem CID14302930
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name(E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal
SMILESCOc1cc(/C=C/C=O)cc(-c2cc(/C=C/C=O)cc(OC)c2O)c1O
InChIInChI=1S/C20H18O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h3-12,23-24H,1-2H3/b5-3+,6-4+
InChIKeyBXGJFNPJWJYPAB-GGWOSOGESA-N
XLogP3.21
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal with MolForge

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Related Compounds

3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal
CID 79331501
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
(Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 5379371
3-(3,4-difluoro-5-methoxyphenyl)prop-2-enal
CID 169459337
3-[5-[(E)-2-[2-[4-[(E)-2-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxybenzaldehyde
CID 135670472
3-(3,5-dihydroxyphenyl)prop-2-enal
CID 54245519
(E)-3-[(2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
CID 127037425
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-ene-1,1-diol
CID 155216963
3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-ene-1,1-diol
CID 57041223

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal?
The IUPAC name of (E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal (CID 14302930) is (E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal.
What is the SMILES notation for (E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal?
The canonical SMILES for (E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal is COc1cc(/C=C/C=O)cc(-c2cc(/C=C/C=O)cc(OC)c2O)c1O.
What is the InChIKey of (E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal?
The InChIKey is BXGJFNPJWJYPAB-GGWOSOGESA-N. The full InChI is InChI=1S/C20H18O6/c1-25-17-11-13(5-3-7-21)9-15(19(17)23)16-10-14(6-4-8-22)12-18(26-2)20(16)24/h3-12,23-24H,1-2H3/b5-3+,6-4+.
What are the key properties of (E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal?
(E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal has a molecular weight of 354.36 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal is sourced from PubChem (CID 14302930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).