1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one

C20H18BrNO4 — CID 7571779

IUPAC1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc(Br)c1O
InChIInChI=1S/C20H18BrNO4/c1-26-18-12-13(11-16(21)20(18)25)4-9-17(23)14-5-7-15(8-6-14)22-10-2-3-19(22)24/h4-9,11-12,25H,2-3,10H2,1H3/b9-4+
InChIKeyJOFIPMISTKARHU-RUDMXATFSA-N
MW416.27 g/mol
LogP4.19
Rot. Bonds5

About 1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one

1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one (PubChem CID 7571779) has the molecular formula C20H18BrNO4 and a molecular weight of 416.27 g/mol. Its IUPAC name is 1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
PubChem CID7571779
Molecular FormulaC20H18BrNO4
Molecular Weight416.27 g/mol
Exact Mass415.04
IUPAC Name1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc(Br)c1O
InChIInChI=1S/C20H18BrNO4/c1-26-18-12-13(11-16(21)20(18)25)4-9-17(23)14-5-7-15(8-6-14)22-10-2-3-19(22)24/h4-9,11-12,25H,2-3,10H2,1H3/b9-4+
InChIKeyJOFIPMISTKARHU-RUDMXATFSA-N
XLogP4.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.27
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
1-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
CID 8646864
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 73386196
1-[4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one
CID 7638070
(E)-N-(5-bromo-2-methoxyphenyl)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 94637515
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]prop-2-en-1-one
CID 76878224
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 8014534
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8019492
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8650975
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 7945623

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one (CID 7571779) is 1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one is COc1cc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc(Br)c1O.
What is the InChIKey of 1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
The InChIKey is JOFIPMISTKARHU-RUDMXATFSA-N. The full InChI is InChI=1S/C20H18BrNO4/c1-26-18-12-13(11-16(21)20(18)25)4-9-17(23)14-5-7-15(8-6-14)22-10-2-3-19(22)24/h4-9,11-12,25H,2-3,10H2,1H3/b9-4+.
What are the key properties of 1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one?
1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one has a molecular weight of 416.27 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 7571779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).