2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine

C22H16ClN3O — CID 170262643

IUPAC2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine
SMILESCc1ccc(-n2ccnc2-c2ccc(-c3ccc(C#CN)cc3)o2)cc1Cl
InChIInChI=1S/C22H16ClN3O/c1-15-2-7-18(14-19(15)23)26-13-12-25-22(26)21-9-8-20(27-21)17-5-3-16(4-6-17)10-11-24/h2-9,12-14H,24H2,1H3
InChIKeySTPCPSLEKXMBSJ-UHFFFAOYSA-N
MW373.84 g/mol
LogP5.03
Rot. Bonds3

About 2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine

2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine (PubChem CID 170262643) has the molecular formula C22H16ClN3O and a molecular weight of 373.84 g/mol. Its IUPAC name is 2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine.

Molecular Properties

Compound Name2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine
PubChem CID170262643
Molecular FormulaC22H16ClN3O
Molecular Weight373.84 g/mol
Exact Mass373.10
IUPAC Name2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine
SMILESCc1ccc(-n2ccnc2-c2ccc(-c3ccc(C#CN)cc3)o2)cc1Cl
InChIInChI=1S/C22H16ClN3O/c1-15-2-7-18(14-19(15)23)26-13-12-25-22(26)21-9-8-20(27-21)17-5-3-16(4-6-17)10-11-24/h2-9,12-14H,24H2,1H3
InChIKeySTPCPSLEKXMBSJ-UHFFFAOYSA-N
XLogP5.03
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.84
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine?
The IUPAC name of 2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine (CID 170262643) is 2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine.
What is the SMILES notation for 2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine?
The canonical SMILES for 2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine is Cc1ccc(-n2ccnc2-c2ccc(-c3ccc(C#CN)cc3)o2)cc1Cl.
What is the InChIKey of 2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine?
The InChIKey is STPCPSLEKXMBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O/c1-15-2-7-18(14-19(15)23)26-13-12-25-22(26)21-9-8-20(27-21)17-5-3-16(4-6-17)10-11-24/h2-9,12-14H,24H2,1H3.
What are the key properties of 2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine?
2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine has a molecular weight of 373.84 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[1-(3-chloro-4-methylphenyl)imidazol-2-yl]furan-2-yl]phenyl]ethynamine is sourced from PubChem (CID 170262643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).