[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C21H23NO5 — CID 2392118

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C21H23NO5/c1-4-15-5-9-17(10-6-15)22-21(25)14(2)27-20(24)12-8-16-7-11-18(23)19(13-16)26-3/h5-14,23H,4H2,1-3H3,(H,22,25)/b12-8+/t14-/m0/s1
InChIKeyRXJBVUDEZMPHEV-BCNIOPEESA-N
MW369.42 g/mol
LogP3.55
Rot. Bonds7

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 2392118) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID2392118
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C21H23NO5/c1-4-15-5-9-17(10-6-15)22-21(25)14(2)27-20(24)12-8-16-7-11-18(23)19(13-16)26-3/h5-14,23H,4H2,1-3H3,(H,22,25)/b12-8+/t14-/m0/s1
InChIKeyRXJBVUDEZMPHEV-BCNIOPEESA-N
XLogP3.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663506
[(2R)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 92775859
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198883
[1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42967082
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663527
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 71953889
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253574
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7538652
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680858
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766265
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7766091

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 2392118) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is CCc1ccc(NC(=O)[C@H](C)OC(=O)/C=C/c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is RXJBVUDEZMPHEV-BCNIOPEESA-N. The full InChI is InChI=1S/C21H23NO5/c1-4-15-5-9-17(10-6-15)22-21(25)14(2)27-20(24)12-8-16-7-11-18(23)19(13-16)26-3/h5-14,23H,4H2,1-3H3,(H,22,25)/b12-8+/t14-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 369.42 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2392118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).