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

C20H18O6 — CID 5379371

IUPAC(Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
SMILESCOc1cc(/C=C(\C=O)c2cc(/C=C/C=O)cc(OC)c2O)ccc1O
InChIInChI=1S/C20H18O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h3-12,23-24H,1-2H3/b4-3+,15-8+
InChIKeyGDBDTGAICGNAAD-PGOWSMJJSA-N
MW354.36 g/mol
LogP3.07
Rot. Bonds7

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

(Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal (PubChem CID 5379371) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is (Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal.

Molecular Properties

Compound Name(Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
PubChem CID5379371
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name(Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
SMILESCOc1cc(/C=C(\C=O)c2cc(/C=C/C=O)cc(OC)c2O)ccc1O
InChIInChI=1S/C20H18O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h3-12,23-24H,1-2H3/b4-3+,15-8+
InChIKeyGDBDTGAICGNAAD-PGOWSMJJSA-N
XLogP3.07
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 ≤ 53.07
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
ethane;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 145227199
2,3-bis(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 91469122
(E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal
CID 14302930
(Z)-2-[5-[(E)-2-carboxyethenyl]-2-hydroxy-3-methoxyphenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 138533045
3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal
CID 79331501
5-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxopent-4-enal
CID 172997033
4-[(1E,3E)-4-(3,4-dimethoxyphenyl)buta-1,3-dienyl]-2-methoxyphenol
CID 87643823
CID 130345281
CID 130345281
4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
CID 174785740
(E)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enal
CID 82362855
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The IUPAC name of (Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal (CID 5379371) is (Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal.
What is the SMILES notation for (Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The canonical SMILES for (Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal is COc1cc(/C=C(\C=O)c2cc(/C=C/C=O)cc(OC)c2O)ccc1O.
What is the InChIKey of (Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
The InChIKey is GDBDTGAICGNAAD-PGOWSMJJSA-N. The full InChI is InChI=1S/C20H18O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h3-12,23-24H,1-2H3/b4-3+,15-8+.
What are the key properties of (Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal?
(Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal has a molecular weight of 354.36 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal is sourced from PubChem (CID 5379371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).