5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid

C27H18O9 — CID 54590065

IUPAC5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid
SMILESO=C(/C=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)/C=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1
InChIInChI=1S/C27H18O9/c28-17(3-5-18-7-11-24(35-18)15-1-9-22(29)20(13-15)26(31)32)4-6-19-8-12-25(36-19)16-2-10-23(30)21(14-16)27(33)34/h1-14,29-30H,(H,31,32)(H,33,34)/b5-3+,6-4+
InChIKeySJZMHYWRMFTKSW-GGWOSOGESA-N
MW486.43 g/mol
LogP5.31
Rot. Bonds8

About 5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid

5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid (PubChem CID 54590065) has the molecular formula C27H18O9 and a molecular weight of 486.43 g/mol. Its IUPAC name is 5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid
PubChem CID54590065
Molecular FormulaC27H18O9
Molecular Weight486.43 g/mol
Exact Mass486.10
IUPAC Name5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid
SMILESO=C(/C=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)/C=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1
InChIInChI=1S/C27H18O9/c28-17(3-5-18-7-11-24(35-18)15-1-9-22(29)20(13-15)26(31)32)4-6-19-8-12-25(36-19)16-2-10-23(30)21(14-16)27(33)34/h1-14,29-30H,(H,31,32)(H,33,34)/b5-3+,6-4+
InChIKeySJZMHYWRMFTKSW-GGWOSOGESA-N
XLogP5.31
TPSA158.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-(3-carboxy-4-hydroxyphenyl)furan-2-carboxylic acid
CID 57339526
2-hydroxy-5-[5-[(E)-(2-oxocyclopentylidene)methyl]furan-2-yl]benzoic acid
CID 168893652
5-[5-[(E)-3-[[(1S)-1-carboxy-2-(4-nitrophenyl)ethyl]amino]-3-oxoprop-1-enyl]furan-2-yl]-2-hydroxybenzoic acid
CID 46242425
4-[5-(2-carboxyethenyl)furan-2-yl]benzoic acid
CID 171146640
4-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-2-hydroxybenzoic acid
CID 28678237
1-[5-(3,4-dichlorophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one
CID 1106180
5-[5-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid;hydrochloride
CID 136611948
2-hydroxy-5-[5-[(E)-[methyl(phenylmethoxycarbonyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 146153146
(E)-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 836337
(1E)-1-[5-(4-bromophenyl)furan-2-yl]-5-(furan-2-yl)penta-1,4-dien-3-one
CID 1352039
2,4-dichloro-5-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28678379
2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione
CID 91010798

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid (CID 54590065) is 5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid is O=C(/C=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)/C=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1.
What is the InChIKey of 5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid?
The InChIKey is SJZMHYWRMFTKSW-GGWOSOGESA-N. The full InChI is InChI=1S/C27H18O9/c28-17(3-5-18-7-11-24(35-18)15-1-9-22(29)20(13-15)26(31)32)4-6-19-8-12-25(36-19)16-2-10-23(30)21(14-16)27(33)34/h1-14,29-30H,(H,31,32)(H,33,34)/b5-3+,6-4+.
What are the key properties of 5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid?
5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid has a molecular weight of 486.43 g/mol, XLogP of 5.31, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1E,4E)-5-[5-(3-carboxy-4-hydroxyphenyl)furan-2-yl]-3-oxopenta-1,4-dienyl]furan-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 54590065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).