ethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate

C18H18Cl2N2O3 — CID 86618814

IUPACethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(C(C)C)nc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N2O3/c1-4-24-16(23)8-5-12-10-21-17(11(2)3)22-18(12)25-15-7-6-13(19)9-14(15)20/h5-11H,4H2,1-3H3/b8-5+
InChIKeyPTALWQBKOQDITO-VMPITWQZSA-N
MW381.26 g/mol
LogP5.28
Rot. Bonds6

About ethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate

ethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate (PubChem CID 86618814) has the molecular formula C18H18Cl2N2O3 and a molecular weight of 381.26 g/mol. Its IUPAC name is ethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate
PubChem CID86618814
Molecular FormulaC18H18Cl2N2O3
Molecular Weight381.26 g/mol
Exact Mass380.07
IUPAC Nameethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnc(C(C)C)nc1Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2N2O3/c1-4-24-16(23)8-5-12-10-21-17(11(2)3)22-18(12)25-15-7-6-13(19)9-14(15)20/h5-11H,4H2,1-3H3/b8-5+
InChIKeyPTALWQBKOQDITO-VMPITWQZSA-N
XLogP5.28
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.26
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidine-5-carboxylate
CID 69318080
ethyl (E)-3-(5-chloro-2-propoxyphenyl)prop-2-enoate
CID 102538033
ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
CID 56930064
ethyl (E)-3-(4-chloro-2-methoxyphenyl)prop-2-enoate
CID 23510344
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684776
ethyl (E)-3-(4-chloro-2-methylsulfanylphenyl)prop-2-enoate
CID 67390768
ethyl 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]-4-(2-methoxyethoxy)phenyl]prop-2-enoate
CID 91436690
ethyl (E)-3-(2-bromo-5-chlorophenyl)prop-2-enoate
CID 139488565
ethyl 3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 54228260
ethyl (E)-3-(4-chloro-2-formamidophenyl)prop-2-enoate
CID 23003562
ethyl (E)-3-(2-amino-4-methoxypyrimidin-5-yl)prop-2-enoate
CID 164908029

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate (CID 86618814) is ethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1cnc(C(C)C)nc1Oc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate?
The InChIKey is PTALWQBKOQDITO-VMPITWQZSA-N. The full InChI is InChI=1S/C18H18Cl2N2O3/c1-4-24-16(23)8-5-12-10-21-17(11(2)3)22-18(12)25-15-7-6-13(19)9-14(15)20/h5-11H,4H2,1-3H3/b8-5+.
What are the key properties of ethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate?
ethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate has a molecular weight of 381.26 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(2,4-dichlorophenoxy)-2-propan-2-ylpyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 86618814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).