2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate

C22H25NO3 — CID 5379338

IUPAC2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCCC(C)COC(=O)/C=C/c1ccc(/N=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H25NO3/c1-4-17(2)16-26-22(24)14-9-18-5-10-20(11-6-18)23-15-19-7-12-21(25-3)13-8-19/h5-15,17H,4,16H2,1-3H3/b14-9+,23-15+
InChIKeyFKZXVOQEYXOXAD-UUKFLEPGSA-N
MW351.45 g/mol
LogP5.05
Rot. Bonds8

About 2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate

2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate (PubChem CID 5379338) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
PubChem CID5379338
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
SMILESCCC(C)COC(=O)/C=C/c1ccc(/N=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H25NO3/c1-4-17(2)16-26-22(24)14-9-18-5-10-20(11-6-18)23-15-19-7-12-21(25-3)13-8-19/h5-15,17H,4,16H2,1-3H3/b14-9+,23-15+
InChIKeyFKZXVOQEYXOXAD-UUKFLEPGSA-N
XLogP5.05
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-methylbutyl] 3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 2735084
[(2S)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxypropyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 93483150
2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyethyl 2-methylbutanoate
CID 168837457
2-[[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]-3-methylpentanoic acid
CID 164824239
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
(4-butan-2-yloxycarbonylphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102267943
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326
methyl 3-[4-[(4-hydroxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 170307380
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824283

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate?
The IUPAC name of 2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate (CID 5379338) is 2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate.
What is the SMILES notation for 2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate?
The canonical SMILES for 2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate is CCC(C)COC(=O)/C=C/c1ccc(/N=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate?
The InChIKey is FKZXVOQEYXOXAD-UUKFLEPGSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-17(2)16-26-22(24)14-9-18-5-10-20(11-6-18)23-15-19-7-12-21(25-3)13-8-19/h5-15,17H,4,16H2,1-3H3/b14-9+,23-15+.
What are the key properties of 2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate?
2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate has a molecular weight of 351.45 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate is sourced from PubChem (CID 5379338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).