3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid

C14H14BrNO4 — CID 77034805

IUPAC3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
SMILESCN1CCC(Oc2ccc(C=CC(=O)O)cc2Br)C1=O
InChIInChI=1S/C14H14BrNO4/c1-16-7-6-12(14(16)19)20-11-4-2-9(8-10(11)15)3-5-13(17)18/h2-5,8,12H,6-7H2,1H3,(H,17,18)
InChIKeyJYRAQIHZRQJYPP-UHFFFAOYSA-N
MW340.17 g/mol
LogP2.16
Rot. Bonds4

About 3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid

3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid (PubChem CID 77034805) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
PubChem CID77034805
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
SMILESCN1CCC(Oc2ccc(C=CC(=O)O)cc2Br)C1=O
InChIInChI=1S/C14H14BrNO4/c1-16-7-6-12(14(16)19)20-11-4-2-9(8-10(11)15)3-5-13(17)18/h2-5,8,12H,6-7H2,1H3,(H,17,18)
InChIKeyJYRAQIHZRQJYPP-UHFFFAOYSA-N
XLogP2.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
CID 76983109
(E)-3-[3-chloro-2-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid
CID 115957093
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid
CID 79563441
3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983063
3-(3-bromo-4-butan-2-yloxyphenyl)prop-2-enoic acid
CID 76983152
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76983165
3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid
CID 77020696

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid (CID 77034805) is 3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid is CN1CCC(Oc2ccc(C=CC(=O)O)cc2Br)C1=O.
What is the InChIKey of 3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid?
The InChIKey is JYRAQIHZRQJYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-16-7-6-12(14(16)19)20-11-4-2-9(8-10(11)15)3-5-13(17)18/h2-5,8,12H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid?
3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid has a molecular weight of 340.17 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(1-methyl-2-oxopyrrolidin-3-yl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 77034805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).