[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C19H22F2N2O5 — CID 6212154

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC(=O)NC1CCCCC1
InChIInChI=1S/C19H22F2N2O5/c20-18(21)28-15-9-6-13(7-10-15)8-11-17(25)27-12-16(24)23-19(26)22-14-4-2-1-3-5-14/h6-11,14,18H,1-5,12H2,(H2,22,23,24,26)/b11-8+
InChIKeySEEHSANKZJYZNI-DHZHZOJOSA-N
MW396.39 g/mol
LogP3.00
Rot. Bonds7

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 6212154) has the molecular formula C19H22F2N2O5 and a molecular weight of 396.39 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID6212154
Molecular FormulaC19H22F2N2O5
Molecular Weight396.39 g/mol
Exact Mass396.15
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC(=O)NC1CCCCC1
InChIInChI=1S/C19H22F2N2O5/c20-18(21)28-15-9-6-13(7-10-15)8-11-17(25)27-12-16(24)23-19(26)22-14-4-2-1-3-5-14/h6-11,14,18H,1-5,12H2,(H2,22,23,24,26)/b11-8+
InChIKeySEEHSANKZJYZNI-DHZHZOJOSA-N
XLogP3.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 6212154) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is SEEHSANKZJYZNI-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H22F2N2O5/c20-18(21)28-15-9-6-13(7-10-15)8-11-17(25)27-12-16(24)23-19(26)22-14-4-2-1-3-5-14/h6-11,14,18H,1-5,12H2,(H2,22,23,24,26)/b11-8+.
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 396.39 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 6212154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).