5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid

C21H18O7 — CID 170184439

IUPAC5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid
SMILESO=C1/C(=C/c2ccc(O)c(C(=O)O)c2)CC/C1=C\c1ccc(O)c(C(O)O)c1
InChIInChI=1S/C21H18O7/c22-17-5-1-11(9-15(17)20(25)26)7-13-3-4-14(19(13)24)8-12-2-6-18(23)16(10-12)21(27)28/h1-2,5-10,20,22-23,25-26H,3-4H2,(H,27,28)/b13-7+,14-8+
InChIKeyYXEYIJORFVCIBQ-FNCQTZNRSA-N
MW382.37 g/mol
LogP2.61
Rot. Bonds4

About 5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid

5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid (PubChem CID 170184439) has the molecular formula C21H18O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is 5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid
PubChem CID170184439
Molecular FormulaC21H18O7
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Name5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid
SMILESO=C1/C(=C/c2ccc(O)c(C(=O)O)c2)CC/C1=C\c1ccc(O)c(C(O)O)c1
InChIInChI=1S/C21H18O7/c22-17-5-1-11(9-15(17)20(25)26)7-13-3-4-14(19(13)24)8-12-2-6-18(23)16(10-12)21(27)28/h1-2,5-10,20,22-23,25-26H,3-4H2,(H,27,28)/b13-7+,14-8+
InChIKeyYXEYIJORFVCIBQ-FNCQTZNRSA-N
XLogP2.61
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]cyclopentan-1-one
CID 141291740
(2E,5E)-2,5-bis[(3,4,5-trihydroxyphenyl)methylidene]cyclopentan-1-one
CID 6479356
2-hydroxy-5-[(E)-(3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
CID 6447057
2-hydroxy-5-methanehydrazonoylbenzoic acid
CID 168528918
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
CID 177487942
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
2-hydroxy-5-[(3-oxobenzo[g][1]benzofuran-2-ylidene)methyl]benzoic acid
CID 171141184
5-[2-[2-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]phenyl]ethenyl]-2-hydroxybenzoic acid
CID 54231084
(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one
CID 6474889
(2E,5E)-2,5-bis[(3-bromo-4-fluorophenyl)methylidene]cyclopentan-1-one
CID 46505736
2-hydroxy-5-iodosulfanylbenzoic acid
CID 23342939

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid (CID 170184439) is 5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid is O=C1/C(=C/c2ccc(O)c(C(=O)O)c2)CC/C1=C\c1ccc(O)c(C(O)O)c1.
What is the InChIKey of 5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid?
The InChIKey is YXEYIJORFVCIBQ-FNCQTZNRSA-N. The full InChI is InChI=1S/C21H18O7/c22-17-5-1-11(9-15(17)20(25)26)7-13-3-4-14(19(13)24)8-12-2-6-18(23)16(10-12)21(27)28/h1-2,5-10,20,22-23,25-26H,3-4H2,(H,27,28)/b13-7+,14-8+.
What are the key properties of 5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid?
5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid has a molecular weight of 382.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[(3E)-3-[[3-(dihydroxymethyl)-4-hydroxyphenyl]methylidene]-2-oxocyclopentylidene]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 170184439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).