(E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid

C21H18O7 — CID 155202302

IUPAC(E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid
SMILESCOc1cc(-c2cc(/C=C/C(=O)O)oc2-c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C21H18O7/c1-26-18-9-12(3-6-16(18)22)15-11-14(5-8-20(24)25)28-21(15)13-4-7-17(23)19(10-13)27-2/h3-11,22-23H,1-2H3,(H,24,25)/b8-5+
InChIKeyOMSKDSAFNUXQMC-VMPITWQZSA-N
MW382.37 g/mol
LogP4.14
Rot. Bonds6

About (E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid

(E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid (PubChem CID 155202302) has the molecular formula C21H18O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is (E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid
PubChem CID155202302
Molecular FormulaC21H18O7
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Name(E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid
SMILESCOc1cc(-c2cc(/C=C/C(=O)O)oc2-c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C21H18O7/c1-26-18-9-12(3-6-16(18)22)15-11-14(5-8-20(24)25)28-21(15)13-4-7-17(23)19(10-13)27-2/h3-11,22-23H,1-2H3,(H,24,25)/b8-5+
InChIKeyOMSKDSAFNUXQMC-VMPITWQZSA-N
XLogP4.14
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4,5-bis(4-methylphenyl)furan-2-yl]prop-2-enoic acid
CID 155202332
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
trisodium;hydride;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174973622
4-[3-(4-hydroxy-3-methoxyphenyl)furan-2-yl]but-3-en-2-one
CID 159946962
(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid
CID 66561261
benzamide;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174791707
acetic acid;2-methoxybenzene-1,4-diol
CID 70568459
(3Z,5E)-4-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-2-oxohexa-3,5-dienal
CID 46175117
(E)-3-(5-methoxyfuran-2-yl)prop-2-enoic acid
CID 130334856

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid (CID 155202302) is (E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid is COc1cc(-c2cc(/C=C/C(=O)O)oc2-c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is OMSKDSAFNUXQMC-VMPITWQZSA-N. The full InChI is InChI=1S/C21H18O7/c1-26-18-9-12(3-6-16(18)22)15-11-14(5-8-20(24)25)28-21(15)13-4-7-17(23)19(10-13)27-2/h3-11,22-23H,1-2H3,(H,24,25)/b8-5+.
What are the key properties of (E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid?
(E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 382.37 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4,5-bis(4-hydroxy-3-methoxyphenyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 155202302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).