ethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid

C32H32O8 — CID 158084506

IUPACethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid
SMILESCCOC(=O)/C=C/c1cc(CO)c(C)o1.Cc1oc(/C=C/C(=O)O)cc1COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H18O4.C11H14O4/c1-15-18(13-20(25-15)11-12-21(22)23)14-24-19-9-7-17(8-10-19)16-5-3-2-4-6-16;1-3-14-11(13)5-4-10-6-9(7-12)8(2)15-10/h2-13H,14H2,1H3,(H,22,23);4-6,12H,3,7H2,1-2H3/b12-11+;5-4+
InChIKeyFNIQUALCILGHCI-QYZHFGBYSA-N
MW544.60 g/mol
LogP6.59
Rot. Bonds10

About ethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid

ethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid (PubChem CID 158084506) has the molecular formula C32H32O8 and a molecular weight of 544.60 g/mol. Its IUPAC name is ethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Nameethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid
PubChem CID158084506
Molecular FormulaC32H32O8
Molecular Weight544.60 g/mol
Exact Mass544.21
IUPAC Nameethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid
SMILESCCOC(=O)/C=C/c1cc(CO)c(C)o1.Cc1oc(/C=C/C(=O)O)cc1COc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H18O4.C11H14O4/c1-15-18(13-20(25-15)11-12-21(22)23)14-24-19-9-7-17(8-10-19)16-5-3-2-4-6-16;1-3-14-11(13)5-4-10-6-9(7-12)8(2)15-10/h2-13H,14H2,1H3,(H,22,23);4-6,12H,3,7H2,1-2H3/b12-11+;5-4+
InChIKeyFNIQUALCILGHCI-QYZHFGBYSA-N
XLogP6.59
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-amine
CID 71024961
ethyl (E)-3-[6-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]-1-benzofuran-2-yl]prop-2-enoate
CID 19694380
[4-[[4-[4-(hydroxymethyl)phenyl]phenoxy]methyl]-5-methylfuran-2-yl] hydrogen carbonate
CID 69145077
ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684542
ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 58754048
ethyl (E)-3-(2,4-diphenylnaphthalen-1-yl)prop-2-enoate
CID 102265861
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl (E)-3-(4-phenylmethoxy-1-benzofuran-2-yl)prop-2-enoate
CID 174244418
5-methyl-4-[(4-phenoxyphenoxy)methyl]furan-2-carboxylic acid
CID 22685896
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
ethyl (2E,4E)-5-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]penta-2,4-dienoate
CID 86750133

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid?
The IUPAC name of ethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid (CID 158084506) is ethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for ethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid?
The canonical SMILES for ethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid is CCOC(=O)/C=C/c1cc(CO)c(C)o1.Cc1oc(/C=C/C(=O)O)cc1COc1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid?
The InChIKey is FNIQUALCILGHCI-QYZHFGBYSA-N. The full InChI is InChI=1S/C21H18O4.C11H14O4/c1-15-18(13-20(25-15)11-12-21(22)23)14-24-19-9-7-17(8-10-19)16-5-3-2-4-6-16;1-3-14-11(13)5-4-10-6-9(7-12)8(2)15-10/h2-13H,14H2,1H3,(H,22,23);4-6,12H,3,7H2,1-2H3/b12-11+;5-4+.
What are the key properties of ethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid?
ethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid has a molecular weight of 544.60 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(hydroxymethyl)-5-methylfuran-2-yl]prop-2-enoate;(E)-3-[5-methyl-4-[(4-phenylphenoxy)methyl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 158084506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).