2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid

C17H16BrIN2O4 — CID 126195004

IUPAC2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid
SMILESN#C/C(=C/c1cc(I)cc(Br)c1OCC(=O)O)C(=O)NC1CCCC1
InChIInChI=1S/C17H16BrIN2O4/c18-14-7-12(19)6-10(16(14)25-9-15(22)23)5-11(8-20)17(24)21-13-3-1-2-4-13/h5-7,13H,1-4,9H2,(H,21,24)(H,22,23)/b11-5-
InChIKeyAGOHUGHKQMFGGO-WZUFQYTHSA-N
MW519.13 g/mol
LogP3.48
Rot. Bonds6

About 2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid

2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid (PubChem CID 126195004) has the molecular formula C17H16BrIN2O4 and a molecular weight of 519.13 g/mol. Its IUPAC name is 2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid
PubChem CID126195004
Molecular FormulaC17H16BrIN2O4
Molecular Weight519.13 g/mol
Exact Mass517.93
IUPAC Name2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid
SMILESN#C/C(=C/c1cc(I)cc(Br)c1OCC(=O)O)C(=O)NC1CCCC1
InChIInChI=1S/C17H16BrIN2O4/c18-14-7-12(19)6-10(16(14)25-9-15(22)23)5-11(8-20)17(24)21-13-3-1-2-4-13/h5-7,13H,1-4,9H2,(H,21,24)(H,22,23)/b11-5-
InChIKeyAGOHUGHKQMFGGO-WZUFQYTHSA-N
XLogP3.48
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.13
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 56809771
(E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide
CID 126198388
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide
CID 19631650
2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 94851253
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 76871334
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 126195986
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 7967077
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 126195145
(Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
CID 126197199
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126196299
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126198645
(Z)-2-cyano-N-cyclohexyl-3-(4,5-dibromofuran-2-yl)prop-2-enamide
CID 92962211

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid?
The IUPAC name of 2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid (CID 126195004) is 2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid.
What is the SMILES notation for 2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid?
The canonical SMILES for 2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid is N#C/C(=C/c1cc(I)cc(Br)c1OCC(=O)O)C(=O)NC1CCCC1.
What is the InChIKey of 2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid?
The InChIKey is AGOHUGHKQMFGGO-WZUFQYTHSA-N. The full InChI is InChI=1S/C17H16BrIN2O4/c18-14-7-12(19)6-10(16(14)25-9-15(22)23)5-11(8-20)17(24)21-13-3-1-2-4-13/h5-7,13H,1-4,9H2,(H,21,24)(H,22,23)/b11-5-.
What are the key properties of 2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid?
2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid has a molecular weight of 519.13 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid is sourced from PubChem (CID 126195004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).