(Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid

C16H14O6 — CID 69139515

IUPAC(Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid
SMILESCOc1ccc(Cc2ccoc2C(=O)/C=C(\O)C(=O)O)cc1
InChIInChI=1S/C16H14O6/c1-21-12-4-2-10(3-5-12)8-11-6-7-22-15(11)13(17)9-14(18)16(19)20/h2-7,9,18H,8H2,1H3,(H,19,20)/b14-9-
InChIKeyMQBATIKZISKUMG-ZROIWOOFSA-N
MW302.28 g/mol
LogP2.59
Rot. Bonds6

About (Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid

(Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid (PubChem CID 69139515) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is (Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid
PubChem CID69139515
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name(Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid
SMILESCOc1ccc(Cc2ccoc2C(=O)/C=C(\O)C(=O)O)cc1
InChIInChI=1S/C16H14O6/c1-21-12-4-2-10(3-5-12)8-11-6-7-22-15(11)13(17)9-14(18)16(19)20/h2-7,9,18H,8H2,1H3,(H,19,20)/b14-9-
InChIKeyMQBATIKZISKUMG-ZROIWOOFSA-N
XLogP2.59
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-1H-indol-3-yl)-[3-[(4-methoxyphenyl)methyl]furan-2-yl]methanone
CID 10361508
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
3-(4-methoxyphenyl)-1-(3-methylfuran-2-yl)propan-1-one
CID 104799534
[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235
3-(benzenesulfonylmethyl)-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 51283662
4-[(4-methoxyphenyl)methyl]-1,3-oxazole-5-carboxylic acid
CID 96598289
(E)-2-hydroxy-4-[5-(4-methoxyphenyl)thiophen-2-yl]-4-oxobut-2-enoic acid
CID 68591897
1-[2-[(4-methoxyphenyl)methyl]-1,3-oxazol-4-yl]propan-2-one
CID 115084076
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079127
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723
4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid
CID 91146907
3-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138072

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid (CID 69139515) is (Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid is COc1ccc(Cc2ccoc2C(=O)/C=C(\O)C(=O)O)cc1.
What is the InChIKey of (Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid?
The InChIKey is MQBATIKZISKUMG-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H14O6/c1-21-12-4-2-10(3-5-12)8-11-6-7-22-15(11)13(17)9-14(18)16(19)20/h2-7,9,18H,8H2,1H3,(H,19,20)/b14-9-.
What are the key properties of (Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid?
(Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid has a molecular weight of 302.28 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-4-[3-[(4-methoxyphenyl)methyl]furan-2-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 69139515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).