3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid

C16H17BrN2O4 — CID 20993283

IUPAC3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1cc(Br)ccc1OCCN1CCOCC1)C(=O)O
InChIInChI=1S/C16H17BrN2O4/c17-14-1-2-15(12(10-14)9-13(11-18)16(20)21)23-8-5-19-3-6-22-7-4-19/h1-2,9-10H,3-8H2,(H,20,21)
InChIKeyPIDYGHDPCOXGOV-UHFFFAOYSA-N
MW381.23 g/mol
LogP2.15
Rot. Bonds6

About 3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid

3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 20993283) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is 3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid
PubChem CID20993283
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Name3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid
SMILESN#CC(=Cc1cc(Br)ccc1OCCN1CCOCC1)C(=O)O
InChIInChI=1S/C16H17BrN2O4/c17-14-1-2-15(12(10-14)9-13(11-18)16(20)21)23-8-5-19-3-6-22-7-4-19/h1-2,9-10H,3-8H2,(H,20,21)
InChIKeyPIDYGHDPCOXGOV-UHFFFAOYSA-N
XLogP2.15
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 22687284
ethyl (E)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 6532371
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377573
propan-2-yl (Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoate
CID 23007446
2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile
CID 4778584
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
(Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 25251290
3-fluoro-4-(2-morpholin-4-ylethoxy)benzoic acid
CID 107689816
4-[3-(4-bromophenoxy)propyl]morpholine;oxalic acid
CID 2843796
2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 4772523
5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 22682611
(E)-3-(3-bromophenyl)-2-cyano-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 6076999

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of 3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid (CID 20993283) is 3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for 3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for 3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid is N#CC(=Cc1cc(Br)ccc1OCCN1CCOCC1)C(=O)O.
What is the InChIKey of 3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is PIDYGHDPCOXGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c17-14-1-2-15(12(10-14)9-13(11-18)16(20)21)23-8-5-19-3-6-22-7-4-19/h1-2,9-10H,3-8H2,(H,20,21).
What are the key properties of 3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid?
3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 381.23 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-(2-morpholin-4-ylethoxy)phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 20993283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).