(E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one

C19H27F2NO3 — CID 170555208

IUPAC(E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one
SMILESC=C1C(/C=C/C(C)=O)C(C)(C)CCC1C(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C19H27F2NO3/c1-13(23)5-6-15-14(2)16(7-8-18(15,3)4)19(20,21)17(24)22-9-11-25-12-10-22/h5-6,15-16H,2,7-12H2,1,3-4H3/b6-5+
InChIKeyUQWOKGKCXSRXFU-AATRIKPKSA-N
MW355.43 g/mol
LogP3.23
Rot. Bonds4

About (E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one

(E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one (PubChem CID 170555208) has the molecular formula C19H27F2NO3 and a molecular weight of 355.43 g/mol. Its IUPAC name is (E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one
PubChem CID170555208
Molecular FormulaC19H27F2NO3
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name(E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one
SMILESC=C1C(/C=C/C(C)=O)C(C)(C)CCC1C(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C19H27F2NO3/c1-13(23)5-6-15-14(2)16(7-8-18(15,3)4)19(20,21)17(24)22-9-11-25-12-10-22/h5-6,15-16H,2,7-12H2,1,3-4H3/b6-5+
InChIKeyUQWOKGKCXSRXFU-AATRIKPKSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one?
The IUPAC name of (E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one (CID 170555208) is (E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one is C=C1C(/C=C/C(C)=O)C(C)(C)CCC1C(F)(F)C(=O)N1CCOCC1.
What is the InChIKey of (E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one?
The InChIKey is UQWOKGKCXSRXFU-AATRIKPKSA-N. The full InChI is InChI=1S/C19H27F2NO3/c1-13(23)5-6-15-14(2)16(7-8-18(15,3)4)19(20,21)17(24)22-9-11-25-12-10-22/h5-6,15-16H,2,7-12H2,1,3-4H3/b6-5+.
What are the key properties of (E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one?
(E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one has a molecular weight of 355.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-(1,1-difluoro-2-morpholin-4-yl-2-oxoethyl)-2,2-dimethyl-6-methylidenecyclohexyl]but-3-en-2-one is sourced from PubChem (CID 170555208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).