2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid

C24H22O6 — CID 54506556

IUPAC2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid
SMILESO=C(O)C(=CCc1ccco1)C(Cc1ccco1)(Cc1ccco1)Cc1ccco1
InChIInChI=1S/C24H22O6/c25-23(26)22(10-9-18-5-1-11-27-18)24(15-19-6-2-12-28-19,16-20-7-3-13-29-20)17-21-8-4-14-30-21/h1-8,10-14H,9,15-17H2,(H,25,26)
InChIKeyYGCQZLXNLFPFPO-UHFFFAOYSA-N
MW406.43 g/mol
LogP5.33
Rot. Bonds10

About 2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid

2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid (PubChem CID 54506556) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid
PubChem CID54506556
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid
SMILESO=C(O)C(=CCc1ccco1)C(Cc1ccco1)(Cc1ccco1)Cc1ccco1
InChIInChI=1S/C24H22O6/c25-23(26)22(10-9-18-5-1-11-27-18)24(15-19-6-2-12-28-19,16-20-7-3-13-29-20)17-21-8-4-14-30-21/h1-8,10-14H,9,15-17H2,(H,25,26)
InChIKeyYGCQZLXNLFPFPO-UHFFFAOYSA-N
XLogP5.33
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.43
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-(furan-2-yl)-2-methylpropanoic acid
CID 67609490
2,2-bis(furan-2-ylmethyl)pentanoic acid
CID 174666609
2-ethyl-2-(furan-2-ylmethyl)hexanoic acid
CID 62998124
3-(furan-2-yl)-2,2-dimethylpropanoic acid
CID 62997938
4-(furan-2-yl)-2-phenylbut-2-enal
CID 174960857
2-(furan-2-ylmethyl)-2-methylbutanoic acid
CID 62998305
ethyl (E)-2-cyano-4-(furan-2-yl)but-2-enoate
CID 14063709
7-[4-(furan-2-yl)-2-methylbut-2-enoyl]oxy-2-methylhept-2-enoic acid
CID 175079700
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]furan
CID 170313495
2-(2,2,2-trifluoroethyl)furan
CID 67627445
3-(furan-2-yl)prop-1-en-1-one
CID 22058153
3-(furan-2-yl)prop-1-enyl benzoate
CID 57083610

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid?
The IUPAC name of 2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid (CID 54506556) is 2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid.
What is the SMILES notation for 2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid?
The canonical SMILES for 2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid is O=C(O)C(=CCc1ccco1)C(Cc1ccco1)(Cc1ccco1)Cc1ccco1.
What is the InChIKey of 2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid?
The InChIKey is YGCQZLXNLFPFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6/c25-23(26)22(10-9-18-5-1-11-27-18)24(15-19-6-2-12-28-19,16-20-7-3-13-29-20)17-21-8-4-14-30-21/h1-8,10-14H,9,15-17H2,(H,25,26).
What are the key properties of 2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid?
2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid has a molecular weight of 406.43 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(furan-2-yl)-2-(furan-2-ylmethyl)propan-2-yl]-4-(furan-2-yl)but-2-enoic acid is sourced from PubChem (CID 54506556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).