ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate

C33H34N2O4 — CID 57009679

IUPACethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate
SMILESC=C(NOCCOc1ccc(CC(Nc2ccccc2)C(=O)OCC)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H34N2O4/c1-3-37-33(36)32(34-30-12-8-5-9-13-30)24-26-14-20-31(21-15-26)38-22-23-39-35-25(2)27-16-18-29(19-17-27)28-10-6-4-7-11-28/h4-21,32,34-35H,2-3,22-24H2,1H3
InChIKeyPLRQHMLDQOFFSD-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.51
Rot. Bonds14

About ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate

ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate (PubChem CID 57009679) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate
PubChem CID57009679
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Nameethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate
SMILESC=C(NOCCOc1ccc(CC(Nc2ccccc2)C(=O)OCC)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H34N2O4/c1-3-37-33(36)32(34-30-12-8-5-9-13-30)24-26-14-20-31(21-15-26)38-22-23-39-35-25(2)27-16-18-29(19-17-27)28-10-6-4-7-11-28/h4-21,32,34-35H,2-3,22-24H2,1H3
InChIKeyPLRQHMLDQOFFSD-UHFFFAOYSA-N
XLogP6.51
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid
CID 57067987
ethyl 2-anilino-3-[4-[2-[(4-pyridin-2-ylbenzoyl)amino]ethoxy]phenyl]propanoate
CID 18625947
2-(4-methylphenoxy)-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethenylamino]oxyethoxy]phenyl]propanoic acid
CID 90815650
ethyl (2S)-2-[[4-[4-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butoxy]phenyl]benzoyl]amino]-3-phenylpropanoate
CID 91174198
2-anilino-3-[4-[2-[1-(4-pyridin-2-ylphenyl)ethylideneamino]oxyethoxy]phenyl]propanoic acid
CID 54529682
ethyl (2S)-2-methoxy-3-[4-[4-(4-phenylphenoxy)but-1-ynyl]phenyl]propanoate
CID 58822584
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde
CID 139503130
N'-(4-butoxybenzoyl)-4-phenylbenzohydrazide
CID 3096307
ethyl (2R,4S)-4-benzamido-2-methyl-5-(4-phenylphenyl)pentanoate
CID 141281932
ethyl (2S)-2-[[3-benzyl-5-(4-phenylmethoxyphenyl)pyrazin-2-yl]amino]-3-phenylpropanoate
CID 142461565
ethyl (2S)-2-benzamido-3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate
CID 14632322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate (CID 57009679) is ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate is C=C(NOCCOc1ccc(CC(Nc2ccccc2)C(=O)OCC)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate?
The InChIKey is PLRQHMLDQOFFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-3-37-33(36)32(34-30-12-8-5-9-13-30)24-26-14-20-31(21-15-26)38-22-23-39-35-25(2)27-16-18-29(19-17-27)28-10-6-4-7-11-28/h4-21,32,34-35H,2-3,22-24H2,1H3.
What are the key properties of ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate?
ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate has a molecular weight of 522.65 g/mol, XLogP of 6.51, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-anilino-3-[4-[2-[1-(4-phenylphenyl)ethenylamino]oxyethoxy]phenyl]propanoate is sourced from PubChem (CID 57009679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).