(E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C19H16ClFN4O4 — CID 126013955

IUPAC(E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1Oc1nc(Cl)ncc1F
InChIInChI=1S/C19H16ClFN4O4/c1-27-15-3-2-12(8-13(10-22)18(26)25-4-6-28-7-5-25)9-16(15)29-17-14(21)11-23-19(20)24-17/h2-3,8-9,11H,4-7H2,1H3/b13-8+
InChIKeyOBOUUKXVYPWEFN-MDWZMJQESA-N
MW418.81 g/mol
LogP2.84
Rot. Bonds5

About (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

(E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 126013955) has the molecular formula C19H16ClFN4O4 and a molecular weight of 418.81 g/mol. Its IUPAC name is (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID126013955
Molecular FormulaC19H16ClFN4O4
Molecular Weight418.81 g/mol
Exact Mass418.08
IUPAC Name(E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1Oc1nc(Cl)ncc1F
InChIInChI=1S/C19H16ClFN4O4/c1-27-15-3-2-12(8-13(10-22)18(26)25-4-6-28-7-5-25)9-16(15)29-17-14(21)11-23-19(20)24-17/h2-3,8-9,11H,4-7H2,1H3/b13-8+
InChIKeyOBOUUKXVYPWEFN-MDWZMJQESA-N
XLogP2.84
TPSA97.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.81
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide
CID 18530722
3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-methoxyphenyl]-2-cyanoprop-2-enamide
CID 4610199
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19226593
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226222
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,6-dimethoxybenzoate
CID 19226608
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 1-benzofuran-2-carboxylate
CID 19227458
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19226844
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 19229009
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229338
(E)-3-(4-methylphenyl)-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 40556389
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(3-chlorophenyl)propanoate
CID 1407507
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(4-propan-2-ylphenoxy)butanoate
CID 19229207

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 126013955) is (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1Oc1nc(Cl)ncc1F.
What is the InChIKey of (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is OBOUUKXVYPWEFN-MDWZMJQESA-N. The full InChI is InChI=1S/C19H16ClFN4O4/c1-27-15-3-2-12(8-13(10-22)18(26)25-4-6-28-7-5-25)9-16(15)29-17-14(21)11-23-19(20)24-17/h2-3,8-9,11H,4-7H2,1H3/b13-8+.
What are the key properties of (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
(E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 418.81 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126013955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).