ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate

C23H29NO5 — CID 90770219

IUPACethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate
SMILESCCONC(=COc1cccc(CC(OCC)C(=O)OCC)c1)c1ccccc1
InChIInChI=1S/C23H29NO5/c1-4-26-22(23(25)27-5-2)16-18-11-10-14-20(15-18)28-17-21(24-29-6-3)19-12-8-7-9-13-19/h7-15,17,22,24H,4-6,16H2,1-3H3
InChIKeyVJYMDHSQSWNQQW-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.12
Rot. Bonds12

About ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate (PubChem CID 90770219) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate
PubChem CID90770219
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Nameethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate
SMILESCCONC(=COc1cccc(CC(OCC)C(=O)OCC)c1)c1ccccc1
InChIInChI=1S/C23H29NO5/c1-4-26-22(23(25)27-5-2)16-18-11-10-14-20(15-18)28-17-21(24-29-6-3)19-12-8-7-9-13-19/h7-15,17,22,24H,4-6,16H2,1-3H3
InChIKeyVJYMDHSQSWNQQW-UHFFFAOYSA-N
XLogP4.12
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-[2-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(ethoxyamino)ethenoxy]phenyl]-2-ethoxypropanoate
CID 91212876
ethyl 2-ethoxy-3-[3-(2-phenylmethoxyiminopropoxy)phenyl]propanoate
CID 87892824
ethyl 2-ethoxy-3-[3-[(E)-3-methyl-5-phenylpent-2-en-4-ynoxy]phenyl]propanoate
CID 58841872
diethyl 2-[(3-phenoxyphenyl)methyl]propanedioate
CID 10569299
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate
CID 59639980
ethyl 2-ethoxy-3-[3-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propanoate
CID 25131512
ethyl 2-ethoxy-3-[4-[(E)-3-(3-phenoxyphenyl)prop-2-enoxy]phenyl]propanoate
CID 10275435
ethyl 2-ethoxy-3-[4-[(E)-3-(4-phenoxyphenyl)but-2-enoxy]phenyl]propanoate
CID 10204857
2-ethoxy-3-phenylpropanoic acid
CID 54403311
ethyl (2R)-2-ethoxy-3-[4-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxyphenyl]propanoate
CID 69418001

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate (CID 90770219) is ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate is CCONC(=COc1cccc(CC(OCC)C(=O)OCC)c1)c1ccccc1.
What is the InChIKey of ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate?
The InChIKey is VJYMDHSQSWNQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-4-26-22(23(25)27-5-2)16-18-11-10-14-20(15-18)28-17-21(24-29-6-3)19-12-8-7-9-13-19/h7-15,17,22,24H,4-6,16H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate has a molecular weight of 399.49 g/mol, XLogP of 4.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[3-[2-(ethoxyamino)-2-phenylethenoxy]phenyl]propanoate is sourced from PubChem (CID 90770219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).