4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid

C18H19ClN2O6 — CID 22715166

IUPAC4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid
SMILESCNCCCC(Oc1cc(Cl)ccc1C#N)c1ccoc1.O=C(O)C(=O)O
InChIInChI=1S/C16H17ClN2O2.C2H2O4/c1-19-7-2-3-15(13-6-8-20-11-13)21-16-9-14(17)5-4-12(16)10-18;3-1(4)2(5)6/h4-6,8-9,11,15,19H,2-3,7H2,1H3;(H,3,4)(H,5,6)
InChIKeyCNWPMTQQZZGVPK-UHFFFAOYSA-N
MW394.81 g/mol
LogP3.08
Rot. Bonds7

About 4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid

4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid (PubChem CID 22715166) has the molecular formula C18H19ClN2O6 and a molecular weight of 394.81 g/mol. Its IUPAC name is 4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid.

Molecular Properties

Compound Name4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid
PubChem CID22715166
Molecular FormulaC18H19ClN2O6
Molecular Weight394.81 g/mol
Exact Mass394.09
IUPAC Name4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid
SMILESCNCCCC(Oc1cc(Cl)ccc1C#N)c1ccoc1.O=C(O)C(=O)O
InChIInChI=1S/C16H17ClN2O2.C2H2O4/c1-19-7-2-3-15(13-6-8-20-11-13)21-16-9-14(17)5-4-12(16)10-18;3-1(4)2(5)6/h4-6,8-9,11,15,19H,2-3,7H2,1H3;(H,3,4)(H,5,6)
InChIKeyCNWPMTQQZZGVPK-UHFFFAOYSA-N
XLogP3.08
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[1-(furan-3-yl)-4-hydroxybutoxy]benzonitrile
CID 22715091
2-(5-chloro-2-cyanophenoxy)hexanoic acid
CID 113373499
4-methoxy-2-[(1R)-3-(methylamino)-1-phenylpropoxy]benzonitrile
CID 54583932
2-(5-chloro-2-cyanophenoxy)-N-methylpropanamide
CID 114322693
2-[(1R)-3-azido-1-phenylpropoxy]-4-chlorobenzonitrile
CID 90780998
4-chloro-2-[4-(ethylamino)-1-pyridin-2-ylbutoxy]benzonitrile
CID 10131541
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
2-(5-chloro-2-cyanophenoxy)-N-(3-methoxypropyl)propanamide
CID 114322670
[(3R)-3-(5-chloro-2-cyanophenoxy)-3-(1,3-thiazol-2-yl)propyl]-methylcarbamic acid
CID 90753575
[(3R)-3-(5-bromo-2-cyanophenoxy)-3-phenylpropyl]-methylcarbamic acid
CID 70153210
5-(5-chloro-2-cyanoanilino)-2-methylpentanoic acid
CID 113440744
4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile
CID 22715185

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid?
The IUPAC name of 4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid (CID 22715166) is 4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid.
What is the SMILES notation for 4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid?
The canonical SMILES for 4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid is CNCCCC(Oc1cc(Cl)ccc1C#N)c1ccoc1.O=C(O)C(=O)O.
What is the InChIKey of 4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid?
The InChIKey is CNWPMTQQZZGVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2.C2H2O4/c1-19-7-2-3-15(13-6-8-20-11-13)21-16-9-14(17)5-4-12(16)10-18;3-1(4)2(5)6/h4-6,8-9,11,15,19H,2-3,7H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid?
4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid has a molecular weight of 394.81 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(furan-3-yl)-4-(methylamino)butoxy]benzonitrile;oxalic acid is sourced from PubChem (CID 22715166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).