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

C25H28O7 — CID 2308087

IUPAC(2E,5E)-2,5-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(/C=C2\CC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H28O7/c1-27-19-11-15(12-20(28-2)24(19)31-5)9-17-7-8-18(23(17)26)10-16-13-21(29-3)25(32-6)22(14-16)30-4/h9-14H,7-8H2,1-6H3/b17-9+,18-10+
InChIKeyJKCXONUCRFROOH-BEQMOXJMSA-N
MW440.49 g/mol
LogP4.57
Rot. Bonds8

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

(2E,5E)-2,5-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclopentan-1-one (PubChem CID 2308087) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclopentan-1-one
PubChem CID2308087
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name(2E,5E)-2,5-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(/C=C2\CC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIInChI=1S/C25H28O7/c1-27-19-11-15(12-20(28-2)24(19)31-5)9-17-7-8-18(23(17)26)10-16-13-21(29-3)25(32-6)22(14-16)30-4/h9-14H,7-8H2,1-6H3/b17-9+,18-10+
InChIKeyJKCXONUCRFROOH-BEQMOXJMSA-N
XLogP4.57
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', '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[(3,4,5-trimethoxyphenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclopentan-1-one (CID 2308087) is (2E,5E)-2,5-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclopentan-1-one is COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC.
What is the InChIKey of (2E,5E)-2,5-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclopentan-1-one?
The InChIKey is JKCXONUCRFROOH-BEQMOXJMSA-N. The full InChI is InChI=1S/C25H28O7/c1-27-19-11-15(12-20(28-2)24(19)31-5)9-17-7-8-18(23(17)26)10-16-13-21(29-3)25(32-6)22(14-16)30-4/h9-14H,7-8H2,1-6H3/b17-9+,18-10+.
What are the key properties of (2E,5E)-2,5-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclopentan-1-one has a molecular weight of 440.49 g/mol, XLogP of 4.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[(3,4,5-trimethoxyphenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 2308087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).