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

C25H30N2O3 — CID 71560298

IUPAC(2E,5E)-2,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one
SMILESCN(C)Cc1cc(/C=C2\CC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O
InChIInChI=1S/C25H30N2O3/c1-26(2)15-21-13-17(5-9-23(21)28)11-19-7-8-20(25(19)30)12-18-6-10-24(29)22(14-18)16-27(3)4/h5-6,9-14,28-29H,7-8,15-16H2,1-4H3/b19-11+,20-12+
InChIKeyVDMBXRLLXGRDKR-AYKLPDECSA-N
MW406.53 g/mol
LogP4.05
Rot. Bonds6

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

(2E,5E)-2,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one (PubChem CID 71560298) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one
PubChem CID71560298
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name(2E,5E)-2,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one
SMILESCN(C)Cc1cc(/C=C2\CC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O
InChIInChI=1S/C25H30N2O3/c1-26(2)15-21-13-17(5-9-23(21)28)11-19-7-8-20(25(19)30)12-18-6-10-24(29)22(14-18)16-27(3)4/h5-6,9-14,28-29H,7-8,15-16H2,1-4H3/b19-11+,20-12+
InChIKeyVDMBXRLLXGRDKR-AYKLPDECSA-N
XLogP4.05
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one (CID 71560298) is (2E,5E)-2,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one is CN(C)Cc1cc(/C=C2\CC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O.
What is the InChIKey of (2E,5E)-2,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one?
The InChIKey is VDMBXRLLXGRDKR-AYKLPDECSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-26(2)15-21-13-17(5-9-23(21)28)11-19-7-8-20(25(19)30)12-18-6-10-24(29)22(14-18)16-27(3)4/h5-6,9-14,28-29H,7-8,15-16H2,1-4H3/b19-11+,20-12+.
What are the key properties of (2E,5E)-2,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one has a molecular weight of 406.53 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 71560298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).