1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

C17H22ClN3O2 — CID 15916936

IUPAC1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESC=C(c1cc(Cl)ccc1OCC(O)CNC(C)C)n1ccnc1
InChIInChI=1S/C17H22ClN3O2/c1-12(2)20-9-15(22)10-23-17-5-4-14(18)8-16(17)13(3)21-7-6-19-11-21/h4-8,11-12,15,20,22H,3,9-10H2,1-2H3
InChIKeyKUXZXMUDNXFJNC-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.79
Rot. Bonds8

About 1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 15916936) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID15916936
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESC=C(c1cc(Cl)ccc1OCC(O)CNC(C)C)n1ccnc1
InChIInChI=1S/C17H22ClN3O2/c1-12(2)20-9-15(22)10-23-17-5-4-14(18)8-16(17)13(3)21-7-6-19-11-21/h4-8,11-12,15,20,22H,3,9-10H2,1-2H3
InChIKeyKUXZXMUDNXFJNC-UHFFFAOYSA-N
XLogP2.79
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 15916936) is 1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol is C=C(c1cc(Cl)ccc1OCC(O)CNC(C)C)n1ccnc1.
What is the InChIKey of 1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is KUXZXMUDNXFJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-12(2)20-9-15(22)10-23-17-5-4-14(18)8-16(17)13(3)21-7-6-19-11-21/h4-8,11-12,15,20,22H,3,9-10H2,1-2H3.
What are the key properties of 1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 335.84 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 15916936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).