3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide

C24H28F2N2O4 — CID 55906567

IUPAC3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide
SMILESCCOc1cc(C=CC(=O)Nc2ccc(CCN3CCOCC3)cc2)ccc1OC(F)F
InChIInChI=1S/C24H28F2N2O4/c1-2-31-22-17-19(5-9-21(22)32-24(25)26)6-10-23(29)27-20-7-3-18(4-8-20)11-12-28-13-15-30-16-14-28/h3-10,17,24H,2,11-16H2,1H3,(H,27,29)
InChIKeyVWCZQBDBUHUBSR-UHFFFAOYSA-N
MW446.49 g/mol
LogP4.21
Rot. Bonds10

About 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide

3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide (PubChem CID 55906567) has the molecular formula C24H28F2N2O4 and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide
PubChem CID55906567
Molecular FormulaC24H28F2N2O4
Molecular Weight446.49 g/mol
Exact Mass446.20
IUPAC Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide
SMILESCCOc1cc(C=CC(=O)Nc2ccc(CCN3CCOCC3)cc2)ccc1OC(F)F
InChIInChI=1S/C24H28F2N2O4/c1-2-31-22-17-19(5-9-21(22)32-24(25)26)6-10-23(29)27-20-7-3-18(4-8-20)11-12-28-13-15-30-16-14-28/h3-10,17,24H,2,11-16H2,1H3,(H,27,29)
InChIKeyVWCZQBDBUHUBSR-UHFFFAOYSA-N
XLogP4.21
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyphenyl)-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide
CID 55906040
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 31403059
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(pyridin-4-ylmethyl)phenyl]prop-2-enamide
CID 46693005
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
CID 39953641
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-methyl-2-morpholin-4-ylpentyl)prop-2-enamide
CID 55520620
N-[3-(azepan-1-yl)propyl]-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 76858469
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]prop-2-enamide
CID 84560023
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
4-[[(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 2392872
(E)-N-(2-cyclopentylpyrazol-3-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 55337457
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]prop-2-enamide
CID 30900318

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide (CID 55906567) is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide is CCOc1cc(C=CC(=O)Nc2ccc(CCN3CCOCC3)cc2)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide?
The InChIKey is VWCZQBDBUHUBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O4/c1-2-31-22-17-19(5-9-21(22)32-24(25)26)6-10-23(29)27-20-7-3-18(4-8-20)11-12-28-13-15-30-16-14-28/h3-10,17,24H,2,11-16H2,1H3,(H,27,29).
What are the key properties of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide?
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide has a molecular weight of 446.49 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-(2-morpholin-4-ylethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55906567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).