(2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one

C27H29NO5 — CID 134140599

IUPAC(2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one
SMILESCOc1ccc(/C=C2\CC(C(=O)N3CCOCC3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C27H29NO5/c1-31-24-7-3-19(4-8-24)15-21-17-23(27(30)28-11-13-33-14-12-28)18-22(26(21)29)16-20-5-9-25(32-2)10-6-20/h3-10,15-16,23H,11-14,17-18H2,1-2H3/b21-15+,22-16+
InChIKeyQSFLHZPPOYXXBN-YHARCJFQSA-N
MW447.53 g/mol
LogP4.01
Rot. Bonds5

About (2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one

(2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one (PubChem CID 134140599) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is (2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one
PubChem CID134140599
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name(2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one
SMILESCOc1ccc(/C=C2\CC(C(=O)N3CCOCC3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1
InChIInChI=1S/C27H29NO5/c1-31-24-7-3-19(4-8-24)15-21-17-23(27(30)28-11-13-33-14-12-28)18-22(26(21)29)16-20-5-9-25(32-2)10-6-20/h3-10,15-16,23H,11-14,17-18H2,1-2H3/b21-15+,22-16+
InChIKeyQSFLHZPPOYXXBN-YHARCJFQSA-N
XLogP4.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one?
The IUPAC name of (2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one (CID 134140599) is (2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one.
What is the SMILES notation for (2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one?
The canonical SMILES for (2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one is COc1ccc(/C=C2\CC(C(=O)N3CCOCC3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1.
What is the InChIKey of (2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one?
The InChIKey is QSFLHZPPOYXXBN-YHARCJFQSA-N. The full InChI is InChI=1S/C27H29NO5/c1-31-24-7-3-19(4-8-24)15-21-17-23(27(30)28-11-13-33-14-12-28)18-22(26(21)29)16-20-5-9-25(32-2)10-6-20/h3-10,15-16,23H,11-14,17-18H2,1-2H3/b21-15+,22-16+.
What are the key properties of (2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one?
(2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one has a molecular weight of 447.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-2,6-bis[(4-methoxyphenyl)methylidene]-4-(morpholine-4-carbonyl)cyclohexan-1-one is sourced from PubChem (CID 134140599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).