(2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one

C26H32N2O3 — CID 6477524

IUPAC(2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one
SMILESCN(C)Cc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O
InChIInChI=1S/C26H32N2O3/c1-27(2)16-22-14-18(8-10-24(22)29)12-20-6-5-7-21(26(20)31)13-19-9-11-25(30)23(15-19)17-28(3)4/h8-15,29-30H,5-7,16-17H2,1-4H3/b20-12+,21-13+
InChIKeyUJECSONHGKGSEE-ZIOPAAQOSA-N
MW420.55 g/mol
LogP4.44
Rot. Bonds6

About (2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one

(2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one (PubChem CID 6477524) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one
PubChem CID6477524
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name(2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one
SMILESCN(C)Cc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O
InChIInChI=1S/C26H32N2O3/c1-27(2)16-22-14-18(8-10-24(22)29)12-20-6-5-7-21(26(20)31)13-19-9-11-25(30)23(15-19)17-28(3)4/h8-15,29-30H,5-7,16-17H2,1-4H3/b20-12+,21-13+
InChIKeyUJECSONHGKGSEE-ZIOPAAQOSA-N
XLogP4.44
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.44
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,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one (CID 6477524) is (2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one is CN(C)Cc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CN(C)C)c3)C2=O)ccc1O.
What is the InChIKey of (2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one?
The InChIKey is UJECSONHGKGSEE-ZIOPAAQOSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-27(2)16-22-14-18(8-10-24(22)29)12-20-6-5-7-21(26(20)31)13-19-9-11-25(30)23(15-19)17-28(3)4/h8-15,29-30H,5-7,16-17H2,1-4H3/b20-12+,21-13+.
What are the key properties of (2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one?
(2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one has a molecular weight of 420.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[[3-[(dimethylamino)methyl]-4-hydroxyphenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 6477524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).