methyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate

C19H17ClN2O2 — CID 70676990

IUPACmethyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate
SMILESC=C(CN(c1ccc(Cl)cc1)C(C#N)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H17ClN2O2/c1-14(19(23)24-2)13-22(17-10-8-16(20)9-11-17)18(12-21)15-6-4-3-5-7-15/h3-11,18H,1,13H2,2H3
InChIKeyLQASOMDXMNVLRG-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.14
Rot. Bonds6

About methyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate

methyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate (PubChem CID 70676990) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is methyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate
PubChem CID70676990
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Namemethyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate
SMILESC=C(CN(c1ccc(Cl)cc1)C(C#N)c1ccccc1)C(=O)OC
InChIInChI=1S/C19H17ClN2O2/c1-14(19(23)24-2)13-22(17-10-8-16(20)9-11-17)18(12-21)15-6-4-3-5-7-15/h3-11,18H,1,13H2,2H3
InChIKeyLQASOMDXMNVLRG-UHFFFAOYSA-N
XLogP4.14
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.14
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 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate (CID 70676990) is methyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate is C=C(CN(c1ccc(Cl)cc1)C(C#N)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate?
The InChIKey is LQASOMDXMNVLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-14(19(23)24-2)13-22(17-10-8-16(20)9-11-17)18(12-21)15-6-4-3-5-7-15/h3-11,18H,1,13H2,2H3.
What are the key properties of methyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate?
methyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate has a molecular weight of 340.81 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-N-[cyano(phenyl)methyl]anilino)methyl]prop-2-enoate is sourced from PubChem (CID 70676990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).