methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate

C22H25NO3 — CID 11100242

IUPACmethyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate
SMILESC=Cc1ccc(COc2ccc(/C=N/[C@H](C(=O)OC)C(C)C)cc2)cc1
InChIInChI=1S/C22H25NO3/c1-5-17-6-8-19(9-7-17)15-26-20-12-10-18(11-13-20)14-23-21(16(2)3)22(24)25-4/h5-14,16,21H,1,15H2,2-4H3/b23-14+/t21-/m0/s1
InChIKeyRYRDDYYFPWVXLH-VSIOZEBNSA-N
MW351.45 g/mol
LogP4.53
Rot. Bonds8

About methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate

methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate (PubChem CID 11100242) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate
PubChem CID11100242
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Namemethyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate
SMILESC=Cc1ccc(COc2ccc(/C=N/[C@H](C(=O)OC)C(C)C)cc2)cc1
InChIInChI=1S/C22H25NO3/c1-5-17-6-8-19(9-7-17)15-26-20-12-10-18(11-13-20)14-23-21(16(2)3)22(24)25-4/h5-14,16,21H,1,15H2,2-4H3/b23-14+/t21-/m0/s1
InChIKeyRYRDDYYFPWVXLH-VSIOZEBNSA-N
XLogP4.53
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate (CID 11100242) is methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate is C=Cc1ccc(COc2ccc(/C=N/[C@H](C(=O)OC)C(C)C)cc2)cc1.
What is the InChIKey of methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate?
The InChIKey is RYRDDYYFPWVXLH-VSIOZEBNSA-N. The full InChI is InChI=1S/C22H25NO3/c1-5-17-6-8-19(9-7-17)15-26-20-12-10-18(11-13-20)14-23-21(16(2)3)22(24)25-4/h5-14,16,21H,1,15H2,2-4H3/b23-14+/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate?
methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate has a molecular weight of 351.45 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(4-ethenylphenyl)methoxy]phenyl]methylideneamino]-3-methylbutanoate is sourced from PubChem (CID 11100242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).