3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

C15H16BrNO4 — CID 76983165

IUPAC3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCC(=O)NCC2CC2)c(Br)c1
InChIInChI=1S/C15H16BrNO4/c16-12-7-10(4-6-15(19)20)3-5-13(12)21-9-14(18)17-8-11-1-2-11/h3-7,11H,1-2,8-9H2,(H,17,18)(H,19,20)
InChIKeyKOJPLGZVVNQUQX-UHFFFAOYSA-N
MW354.20 g/mol
LogP2.45
Rot. Bonds7

About 3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid

3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (PubChem CID 76983165) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
PubChem CID76983165
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(OCC(=O)NCC2CC2)c(Br)c1
InChIInChI=1S/C15H16BrNO4/c16-12-7-10(4-6-15(19)20)3-5-13(12)21-9-14(18)17-8-11-1-2-11/h3-7,11H,1-2,8-9H2,(H,17,18)(H,19,20)
InChIKeyKOJPLGZVVNQUQX-UHFFFAOYSA-N
XLogP2.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983070
2-(2,4-dibromophenoxy)-N-[(4-hydroxycyclohexyl)methyl]acetamide
CID 106122198
3-[3-bromo-4-(oxan-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76983063
3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82910326
2-(2-bromo-4-methylphenoxy)-N-[(4-hydroxycyclohexyl)methyl]acetamide
CID 106123697
3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid
CID 79563441
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
CID 20986627
3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997982
2-(2-amino-4-bromophenoxy)-N-(cyclopropylmethyl)acetamide
CID 65430722
3-[3-chloro-4-[2-(cyanomethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914551
(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid (CID 76983165) is 3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(OCC(=O)NCC2CC2)c(Br)c1.
What is the InChIKey of 3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
The InChIKey is KOJPLGZVVNQUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4/c16-12-7-10(4-6-15(19)20)3-5-13(12)21-9-14(18)17-8-11-1-2-11/h3-7,11H,1-2,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid has a molecular weight of 354.20 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-[2-(cyclopropylmethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76983165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).