(2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one

C19H14Cl2O5 — CID 9184837

IUPAC(2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one
SMILESO=C1/C(=C/c2cc(O)c(O)c(Cl)c2)CC/C1=C\c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C19H14Cl2O5/c20-13-5-9(7-15(22)18(13)25)3-11-1-2-12(17(11)24)4-10-6-14(21)19(26)16(23)8-10/h3-8,22-23,25-26H,1-2H2/b11-3+,12-4+
InChIKeyMESOETYKBBQLBK-HMMKTVFPSA-N
MW393.22 g/mol
LogP4.65
Rot. Bonds2

About (2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one (PubChem CID 9184837) has the molecular formula C19H14Cl2O5 and a molecular weight of 393.22 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one
PubChem CID9184837
Molecular FormulaC19H14Cl2O5
Molecular Weight393.22 g/mol
Exact Mass392.02
IUPAC Name(2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one
SMILESO=C1/C(=C/c2cc(O)c(O)c(Cl)c2)CC/C1=C\c1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C19H14Cl2O5/c20-13-5-9(7-15(22)18(13)25)3-11-1-2-12(17(11)24)4-10-6-14(21)19(26)16(23)8-10/h3-8,22-23,25-26H,1-2H2/b11-3+,12-4+
InChIKeyMESOETYKBBQLBK-HMMKTVFPSA-N
XLogP4.65
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one (CID 9184837) is (2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one is O=C1/C(=C/c2cc(O)c(O)c(Cl)c2)CC/C1=C\c1cc(O)c(O)c(Cl)c1.
What is the InChIKey of (2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one?
The InChIKey is MESOETYKBBQLBK-HMMKTVFPSA-N. The full InChI is InChI=1S/C19H14Cl2O5/c20-13-5-9(7-15(22)18(13)25)3-11-1-2-12(17(11)24)4-10-6-14(21)19(26)16(23)8-10/h3-8,22-23,25-26H,1-2H2/b11-3+,12-4+.
What are the key properties of (2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one has a molecular weight of 393.22 g/mol, XLogP of 4.65, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[(3-chloro-4,5-dihydroxyphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 9184837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).