ethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate

C24H29NO5 — CID 142118363

IUPACethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCCC(/N=C/c2ccccc2)=C(\C)O)cc1
InChIInChI=1S/C24H29NO5/c1-5-28-23(27)24(3,4)30-21-13-11-20(12-14-21)29-16-15-22(18(2)26)25-17-19-9-7-6-8-10-19/h6-14,17,26H,5,15-16H2,1-4H3/b22-18-,25-17+
InChIKeyHVCNAMZQCTZXPY-LZGDAENQSA-N
MW411.50 g/mol
LogP5.08
Rot. Bonds10

About ethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate

ethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate (PubChem CID 142118363) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate
PubChem CID142118363
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Nameethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(OCCC(/N=C/c2ccccc2)=C(\C)O)cc1
InChIInChI=1S/C24H29NO5/c1-5-28-23(27)24(3,4)30-21-13-11-20(12-14-21)29-16-15-22(18(2)26)25-17-19-9-7-6-8-10-19/h6-14,17,26H,5,15-16H2,1-4H3/b22-18-,25-17+
InChIKeyHVCNAMZQCTZXPY-LZGDAENQSA-N
XLogP5.08
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-2-[4-(phenoxymethyl)phenoxy]propanoate
CID 154100490
ethane;ethyl 2-methyl-2-phenoxypropanoate;phenol
CID 159600538
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
2-(benzylamino)-4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenoxy]butanoic acid
CID 22633458
ethyl 2-methyl-2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenoxy]propanoate
CID 11025958
ethyl 2-(4-ethynylphenoxy)-2-methylpropanoate
CID 21494890
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
ethyl 2-methyl-2-[4-(3-methylsulfonyloxybutoxy)phenoxy]propanoate
CID 58754019
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
ethyl 2-[3-[(E)-3-hydroxyprop-1-enyl]phenoxy]-2-methylpropanoate
CID 143092770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate (CID 142118363) is ethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(OCCC(/N=C/c2ccccc2)=C(\C)O)cc1.
What is the InChIKey of ethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate?
The InChIKey is HVCNAMZQCTZXPY-LZGDAENQSA-N. The full InChI is InChI=1S/C24H29NO5/c1-5-28-23(27)24(3,4)30-21-13-11-20(12-14-21)29-16-15-22(18(2)26)25-17-19-9-7-6-8-10-19/h6-14,17,26H,5,15-16H2,1-4H3/b22-18-,25-17+.
What are the key properties of ethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate has a molecular weight of 411.50 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-3-(benzylideneamino)-4-hydroxypent-3-enoxy]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 142118363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).