ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate

C18H18ClNO2 — CID 88708255

IUPACethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(Cc2cccnc2Cl)cc1
InChIInChI=1S/C18H18ClNO2/c1-3-22-18(21)13(2)11-14-6-8-15(9-7-14)12-16-5-4-10-20-17(16)19/h4-11H,3,12H2,1-2H3/b13-11+
InChIKeyXZXUCJNGJMOAEB-ACCUITESSA-N
MW315.80 g/mol
LogP4.29
Rot. Bonds5

About ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate

ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate (PubChem CID 88708255) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
PubChem CID88708255
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Nameethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1ccc(Cc2cccnc2Cl)cc1
InChIInChI=1S/C18H18ClNO2/c1-3-22-18(21)13(2)11-14-6-8-15(9-7-14)12-16-5-4-10-20-17(16)19/h4-11H,3,12H2,1-2H3/b13-11+
InChIKeyXZXUCJNGJMOAEB-ACCUITESSA-N
XLogP4.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[(2-amino-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate
CID 70494338
ethyl 2-methyl-3-[4-[(2-propan-2-yloxy-3-pyridinyl)methyl]phenyl]prop-2-enoate
CID 70494969
ethyl (E)-3-(4-ethylphenyl)-2-methylprop-2-enoate
CID 104503609
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl (E)-2-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoate
CID 69301248
ethyl (E)-3-(4-carbamoylphenyl)-2-methylprop-2-enoate
CID 104503414
decyl (E)-2-methyl-3-[4-(pyridin-3-ylmethyl)phenyl]prop-2-enoate
CID 70505759
3-benzyl-2-chloropyridine
CID 22768075
ethyl (E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-methylprop-2-enoate
CID 139784419
3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate
CID 158462256
ethyl (E)-3-(3-ethoxyphenyl)-2-methylprop-2-enoate
CID 104503552
ethyl (Z)-2-fluoro-3-(3-methyl-2-pyridinyl)prop-2-enoate
CID 170619156

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate (CID 88708255) is ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1ccc(Cc2cccnc2Cl)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate?
The InChIKey is XZXUCJNGJMOAEB-ACCUITESSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-3-22-18(21)13(2)11-14-6-8-15(9-7-14)12-16-5-4-10-20-17(16)19/h4-11H,3,12H2,1-2H3/b13-11+.
What are the key properties of ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate has a molecular weight of 315.80 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(2-chloro-3-pyridinyl)methyl]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 88708255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).