ethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate

C24H21NO4 — CID 21034963

IUPACethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate
SMILESC=COC(=O)[C@H](Cc1ccc(O)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C24H21NO4/c1-2-29-24(28)22(16-17-12-14-19(26)15-13-17)25-21-11-7-6-10-20(21)23(27)18-8-4-3-5-9-18/h2-15,22,25-26H,1,16H2/t22-/m0/s1
InChIKeyWAEFWQDQXMUFSA-QFIPXVFZSA-N
MW387.44 g/mol
LogP4.33
Rot. Bonds8

About ethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate

ethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate (PubChem CID 21034963) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate
PubChem CID21034963
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Nameethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate
SMILESC=COC(=O)[C@H](Cc1ccc(O)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C24H21NO4/c1-2-29-24(28)22(16-17-12-14-19(26)15-13-17)25-21-11-7-6-10-20(21)23(27)18-8-4-3-5-9-18/h2-15,22,25-26H,1,16H2/t22-/m0/s1
InChIKeyWAEFWQDQXMUFSA-QFIPXVFZSA-N
XLogP4.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-acetylanilino)-3-(4-hydroxyphenyl)propanoate
CID 20689587
ethenyl (2S)-2-benzamido-3-phenylpropanoate
CID 90679313
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate
CID 69127076
(2S)-2-(2-benzoylanilino)-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 10767544
methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate
CID 69128324
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[N-(2-methylprop-2-enoyl)anilino]ethoxy]phenyl]propanoate
CID 69125904
methyl 2-(2-benzoylanilino)-3-[4-[5-[4-[5-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]pent-3-en-1-ynyl]phenyl]pent-2-en-4-ynoxy]phenyl]propanoate
CID 85339212
(2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid
CID 10505264
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(2-fluoro-N-prop-2-enoylanilino)propoxy]phenyl]propanoate
CID 69127754
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-(4-methylanilino)propoxy]phenyl]propanoate
CID 69125831
ethenyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate;hydrochloride
CID 166177288
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-[benzyl(2-methylprop-2-enoyl)amino]ethoxy]phenyl]propanoate
CID 69127596

Frequently Asked Questions

What is the IUPAC name of ethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of ethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate (CID 21034963) is ethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for ethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate is C=COC(=O)[C@H](Cc1ccc(O)cc1)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of ethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is WAEFWQDQXMUFSA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21NO4/c1-2-29-24(28)22(16-17-12-14-19(26)15-13-17)25-21-11-7-6-10-20(21)23(27)18-8-4-3-5-9-18/h2-15,22,25-26H,1,16H2/t22-/m0/s1.
What are the key properties of ethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate?
ethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate has a molecular weight of 387.44 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (2S)-2-(2-benzoylanilino)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 21034963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).