(2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C28H32N2O6 — CID 28716696

IUPAC(2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCCOc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O
InChIInChI=1S/C28H32N2O6/c1-2-36-24-19-21(10-12-22(24)31)26-25(23(32)11-9-20-7-4-3-5-8-20)27(33)28(34)30(26)14-6-13-29-15-17-35-18-16-29/h3-5,7-12,19,26,31,33H,2,6,13-18H2,1H3/b11-9+/t26-/m1/s1
InChIKeyJWRVZHYPNVQFFT-WOKXFPNESA-N
MW492.57 g/mol
LogP3.49
Rot. Bonds10

About (2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

(2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 28716696) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is (2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
PubChem CID28716696
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name(2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
SMILESCCOc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O
InChIInChI=1S/C28H32N2O6/c1-2-36-24-19-21(10-12-22(24)31)26-25(23(32)11-9-20-7-4-3-5-8-20)27(33)28(34)30(26)14-6-13-29-15-17-35-18-16-29/h3-5,7-12,19,26,31,33H,2,6,13-18H2,1H3/b11-9+/t26-/m1/s1
InChIKeyJWRVZHYPNVQFFT-WOKXFPNESA-N
XLogP3.49
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 5196072
2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190012
4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697251
(2R)-2-(4-tert-butylphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 28699045
1-[2-(dimethylamino)ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697206
(2S)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 1387516
4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-phenylmethoxyphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4697259
2-(4-ethoxy-3-methoxyphenyl)-3-[3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 71962860
4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2-pyridin-4-yl-2H-pyrrol-5-one
CID 18829089
4-hydroxy-2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6190016
4-hydroxy-1-(2-morpholin-4-ylethyl)-3-[(E)-3-phenylprop-2-enoyl]-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 6190048
(2R)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2-(3-nitrophenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 28718738

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The IUPAC name of (2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 28716696) is (2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The canonical SMILES for (2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCOc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O.
What is the InChIKey of (2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
The InChIKey is JWRVZHYPNVQFFT-WOKXFPNESA-N. The full InChI is InChI=1S/C28H32N2O6/c1-2-36-24-19-21(10-12-22(24)31)26-25(23(32)11-9-20-7-4-3-5-8-20)27(33)28(34)30(26)14-6-13-29-15-17-35-18-16-29/h3-5,7-12,19,26,31,33H,2,6,13-18H2,1H3/b11-9+/t26-/m1/s1.
What are the key properties of (2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?
(2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 492.57 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 28716696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).