3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid

C16H18BrNO6 — CID 171146647

IUPAC3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(Br)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C16H18BrNO6/c1-22-13-9-11(2-3-15(20)21)8-12(17)16(13)24-10-14(19)18-4-6-23-7-5-18/h2-3,8-9H,4-7,10H2,1H3,(H,20,21)
InChIKeyLRMNOVXQGDSJDW-UHFFFAOYSA-N
MW400.23 g/mol
LogP1.79
Rot. Bonds6

About 3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid

3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid (PubChem CID 171146647) has the molecular formula C16H18BrNO6 and a molecular weight of 400.23 g/mol. Its IUPAC name is 3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
PubChem CID171146647
Molecular FormulaC16H18BrNO6
Molecular Weight400.23 g/mol
Exact Mass399.03
IUPAC Name3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(Br)c1OCC(=O)N1CCOCC1
InChIInChI=1S/C16H18BrNO6/c1-22-13-9-11(2-3-15(20)21)8-12(17)16(13)24-10-14(19)18-4-6-23-7-5-18/h2-3,8-9H,4-7,10H2,1H3,(H,20,21)
InChIKeyLRMNOVXQGDSJDW-UHFFFAOYSA-N
XLogP1.79
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-bromo-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 43622823
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
3-[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]prop-2-enoic acid
CID 77013702
3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034145
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
2-(4-bromo-2-methoxyphenoxy)-1-morpholin-4-ylethanone
CID 169336855
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
(E)-3-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 29017799
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
2-[2-bromo-6-ethoxy-4-(hydroxymethyl)phenoxy]-1-morpholin-4-ylethanone
CID 97179321
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
6-bromo-3-[[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126292844

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid (CID 171146647) is 3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(Br)c1OCC(=O)N1CCOCC1.
What is the InChIKey of 3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid?
The InChIKey is LRMNOVXQGDSJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO6/c1-22-13-9-11(2-3-15(20)21)8-12(17)16(13)24-10-14(19)18-4-6-23-7-5-18/h2-3,8-9H,4-7,10H2,1H3,(H,20,21).
What are the key properties of 3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid?
3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid has a molecular weight of 400.23 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 171146647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).