methyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate

C16H12Cl3FN2O2 — CID 142043423

IUPACmethyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
SMILESCCc1ncnc(-c2cc(/C=C(\Cl)C(=O)OC)c(Cl)cc2F)c1Cl
InChIInChI=1S/C16H12Cl3FN2O2/c1-3-13-14(19)15(22-7-21-13)9-4-8(10(17)6-12(9)20)5-11(18)16(23)24-2/h4-7H,3H2,1-2H3/b11-5-
InChIKeyUAEGJOHJGWASBN-WZUFQYTHSA-N
MW389.64 g/mol
LogP4.90
Rot. Bonds4

About methyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate

methyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate (PubChem CID 142043423) has the molecular formula C16H12Cl3FN2O2 and a molecular weight of 389.64 g/mol. Its IUPAC name is methyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
PubChem CID142043423
Molecular FormulaC16H12Cl3FN2O2
Molecular Weight389.64 g/mol
Exact Mass387.99
IUPAC Namemethyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate
SMILESCCc1ncnc(-c2cc(/C=C(\Cl)C(=O)OC)c(Cl)cc2F)c1Cl
InChIInChI=1S/C16H12Cl3FN2O2/c1-3-13-14(19)15(22-7-21-13)9-4-8(10(17)6-12(9)20)5-11(18)16(23)24-2/h4-7H,3H2,1-2H3/b11-5-
InChIKeyUAEGJOHJGWASBN-WZUFQYTHSA-N
XLogP4.90
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.64
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate (CID 142043423) is methyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate is CCc1ncnc(-c2cc(/C=C(\Cl)C(=O)OC)c(Cl)cc2F)c1Cl.
What is the InChIKey of methyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate?
The InChIKey is UAEGJOHJGWASBN-WZUFQYTHSA-N. The full InChI is InChI=1S/C16H12Cl3FN2O2/c1-3-13-14(19)15(22-7-21-13)9-4-8(10(17)6-12(9)20)5-11(18)16(23)24-2/h4-7H,3H2,1-2H3/b11-5-.
What are the key properties of methyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate?
methyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate has a molecular weight of 389.64 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-chloro-3-[2-chloro-5-(5-chloro-6-ethylpyrimidin-4-yl)-4-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 142043423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).