3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid

C18H16O7 — CID 162923726

IUPAC3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=O)cc(-c2cc(C=CC(=O)O)cc(OC)c2O)c1O
InChIInChI=1S/C18H16O7/c1-24-14-7-10(3-4-16(20)21)5-12(17(14)22)13-6-11(9-19)8-15(25-2)18(13)23/h3-9,22-23H,1-2H3,(H,20,21)
InChIKeyRAZNMXMTWWVONB-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.69
Rot. Bonds6

About 3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid

3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid (PubChem CID 162923726) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
PubChem CID162923726
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(C=O)cc(-c2cc(C=CC(=O)O)cc(OC)c2O)c1O
InChIInChI=1S/C18H16O7/c1-24-14-7-10(3-4-16(20)21)5-12(17(14)22)13-6-11(9-19)8-15(25-2)18(13)23/h3-9,22-23H,1-2H3,(H,20,21)
InChIKeyRAZNMXMTWWVONB-UHFFFAOYSA-N
XLogP2.69
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
3-[3-[5-(2-carboxyethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-[4-(2-carboxyethenyl)-2-methoxyphenoxy]prop-2-enoic acid
CID 78119395
(E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal
CID 14302930
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
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
(E)-3-[4-acetyloxy-3-[2-acetyloxy-5-[(E)-2-hydroxycarbonylethenyl]-3-methoxyphenyl]-5-methoxyphenyl](113C)prop-2-enoic acid
CID 10743045
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
CID 69212456
4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate
CID 54725791
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
3-[3-(4-chlorobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170500094
3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170498399

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid (CID 162923726) is 3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid is COc1cc(C=O)cc(-c2cc(C=CC(=O)O)cc(OC)c2O)c1O.
What is the InChIKey of 3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
The InChIKey is RAZNMXMTWWVONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7/c1-24-14-7-10(3-4-16(20)21)5-12(17(14)22)13-6-11(9-19)8-15(25-2)18(13)23/h3-9,22-23H,1-2H3,(H,20,21).
What are the key properties of 3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid?
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid has a molecular weight of 344.32 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 162923726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).