[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate

C22H24N2O4 — CID 132819950

IUPAC[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCC3)cc2O)cc1
InChIInChI=1S/C22H24N2O4/c1-23(2)17-8-5-16(6-9-17)7-12-20(25)19-11-10-18(15-21(19)26)28-22(27)24-13-3-4-14-24/h5-12,15,26H,3-4,13-14H2,1-2H3/b12-7+
InChIKeyDYYGMZIYOXBTFZ-KPKJPENVSA-N
MW380.44 g/mol
LogP3.95
Rot. Bonds5

About [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate

[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate (PubChem CID 132819950) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate
PubChem CID132819950
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCC3)cc2O)cc1
InChIInChI=1S/C22H24N2O4/c1-23(2)17-8-5-16(6-9-17)7-12-20(25)19-11-10-18(15-21(19)26)28-22(27)24-13-3-4-14-24/h5-12,15,26H,3-4,13-14H2,1-2H3/b12-7+
InChIKeyDYYGMZIYOXBTFZ-KPKJPENVSA-N
XLogP3.95
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Chalcone, 4-(dimethylamino)-2',4'-dimethoxy-
CID 5743234
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(Z)-2-(4-(dimethylamino)benzylidene)-6-hydroxybenzofuran-3(2H)-one
CID 1523065
(2E)-1-(2,4-dihydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 5815007
Eltrombopag Impurity 11
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CID 44818099
2,4-dihydroxy-N-(4-methoxyphenyl)-N-methylbenzamide
CID 67932020
[8-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] propanoate
CID 72205328
[8-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] 2-methylpropanoate
CID 72205523
[8-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]-2,2-dimethylchromen-5-yl] cyclopropanecarboxylate
CID 72205525
[3-hydroxy-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]phenyl] pyrrolidine-1-carboxylate
CID 134130045

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate (CID 132819950) is [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate is CN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCC3)cc2O)cc1.
What is the InChIKey of [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate?
The InChIKey is DYYGMZIYOXBTFZ-KPKJPENVSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-23(2)17-8-5-16(6-9-17)7-12-20(25)19-11-10-18(15-21(19)26)28-22(27)24-13-3-4-14-24/h5-12,15,26H,3-4,13-14H2,1-2H3/b12-7+.
What are the key properties of [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate?
[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-hydroxyphenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 132819950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).