2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid

C17H18N2O4 — CID 56809771

IUPAC2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C/c1ccccc1OCC(=O)O)C(=O)NC1CCCC1
InChIInChI=1S/C17H18N2O4/c18-10-13(17(22)19-14-6-2-3-7-14)9-12-5-1-4-8-15(12)23-11-16(20)21/h1,4-5,8-9,14H,2-3,6-7,11H2,(H,19,22)(H,20,21)/b13-9-
InChIKeyXOSLKXWHOGASSR-LCYFTJDESA-N
MW314.34 g/mol
LogP2.12
Rot. Bonds6

About 2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid

2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid (PubChem CID 56809771) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid
PubChem CID56809771
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid
SMILESN#C/C(=C/c1ccccc1OCC(=O)O)C(=O)NC1CCCC1
InChIInChI=1S/C17H18N2O4/c18-10-13(17(22)19-14-6-2-3-7-14)9-12-5-1-4-8-15(12)23-11-16(20)21/h1,4-5,8-9,14H,2-3,6-7,11H2,(H,19,22)(H,20,21)/b13-9-
InChIKeyXOSLKXWHOGASSR-LCYFTJDESA-N
XLogP2.12
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-2-cyano-N-cyclohexyl-3-(2-propoxyphenyl)prop-2-enamide
CID 19206616
(E)-2-cyano-N-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296
(Z)-2-cyano-N-cyclopentyl-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enamide
CID 126197199
(E)-2-cyano-N-cyclohexyl-3-[2-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 6014897
(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190
2-[4-[(Z)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 94851253
(E)-2-cyano-3-(2-ethoxyphenyl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7992313
(Z)-2-cyano-N-cyclohexyl-3-(2-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19183852
2-[2-bromo-6-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-4-iodophenoxy]acetic acid
CID 126195004
2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
2-[2-(2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl)phenoxy]acetic acid
CID 4772523
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 17255348

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid (CID 56809771) is 2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid is N#C/C(=C/c1ccccc1OCC(=O)O)C(=O)NC1CCCC1.
What is the InChIKey of 2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid?
The InChIKey is XOSLKXWHOGASSR-LCYFTJDESA-N. The full InChI is InChI=1S/C17H18N2O4/c18-10-13(17(22)19-14-6-2-3-7-14)9-12-5-1-4-8-15(12)23-11-16(20)21/h1,4-5,8-9,14H,2-3,6-7,11H2,(H,19,22)(H,20,21)/b13-9-.
What are the key properties of 2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid?
2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid has a molecular weight of 314.34 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]phenoxy]acetic acid is sourced from PubChem (CID 56809771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).