(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one

C27H25NO3 — CID 7945649

IUPAC(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc(OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C27H25NO3/c29-26(17-10-21-8-11-23(12-9-21)22-6-2-1-3-7-22)24-13-15-25(16-14-24)31-20-27(30)28-18-4-5-19-28/h1-3,6-17H,4-5,18-20H2/b17-10+
InChIKeyBRKPQCIYICEKEJ-LICLKQGHSA-N
MW411.50 g/mol
LogP5.25
Rot. Bonds7

About (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one

(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one (PubChem CID 7945649) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
PubChem CID7945649
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc(OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C27H25NO3/c29-26(17-10-21-8-11-23(12-9-21)22-6-2-1-3-7-22)24-13-15-25(16-14-24)31-20-27(30)28-18-4-5-19-28/h1-3,6-17H,4-5,18-20H2/b17-10+
InChIKeyBRKPQCIYICEKEJ-LICLKQGHSA-N
XLogP5.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]phenyl]-3-phenylprop-2-en-1-one;hydrochloride
CID 155554404
(E)-1-(4-methoxyphenyl)-3-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]prop-2-en-1-one
CID 5466905
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117
(E)-3-(4-ethylphenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
CID 8814820
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-en-1-one
CID 6212815
2-[4-[(E)-3-oxo-3-(4-pyrrolidin-1-ylsulfonylphenyl)prop-1-enyl]phenoxy]acetic acid
CID 6166005
2-(4-methoxyphenoxy)-1-[4-(4-phenylbenzoyl)piperazin-1-yl]ethanone
CID 2877986
disodium;4-[3-[4-(carboxymethoxy)phenyl]prop-2-enoyl]benzoic acid;hydride
CID 173442672
(E)-3-phenyl-1-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 19608879
(Z)-3-[4-[3-[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenoxy]propoxy]phenyl]-1-phenylprop-2-en-1-one
CID 92531173
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
(E)-3-(3,4-difluorophenyl)-1-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-en-1-one
CID 8814823

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one (CID 7945649) is (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(-c2ccccc2)cc1)c1ccc(OCC(=O)N2CCCC2)cc1.
What is the InChIKey of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one?
The InChIKey is BRKPQCIYICEKEJ-LICLKQGHSA-N. The full InChI is InChI=1S/C27H25NO3/c29-26(17-10-21-8-11-23(12-9-21)22-6-2-1-3-7-22)24-13-15-25(16-14-24)31-20-27(30)28-18-4-5-19-28/h1-3,6-17H,4-5,18-20H2/b17-10+.
What are the key properties of (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one?
(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one has a molecular weight of 411.50 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-phenylphenyl)prop-2-en-1-one is sourced from PubChem (CID 7945649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).