(E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one

C26H28Cl2FN3O2 — CID 91171622

IUPAC(E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one
SMILESCC(C)Oc1cc2nc(Nc3c(Cl)ccc(Cl)c3F)[nH]c2cc1C(=O)/C=C/CC1CCCCC1
InChIInChI=1S/C26H28Cl2FN3O2/c1-15(2)34-23-14-21-20(13-17(23)22(33)10-6-9-16-7-4-3-5-8-16)30-26(31-21)32-25-19(28)12-11-18(27)24(25)29/h6,10-16H,3-5,7-9H2,1-2H3,(H2,30,31,32)/b10-6+
InChIKeyBKMYVSJNONMCCE-UXBLZVDNSA-N
MW504.43 g/mol
LogP8.25
Rot. Bonds8

About (E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one

(E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one (PubChem CID 91171622) has the molecular formula C26H28Cl2FN3O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is (E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one
PubChem CID91171622
Molecular FormulaC26H28Cl2FN3O2
Molecular Weight504.43 g/mol
Exact Mass503.15
IUPAC Name(E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one
SMILESCC(C)Oc1cc2nc(Nc3c(Cl)ccc(Cl)c3F)[nH]c2cc1C(=O)/C=C/CC1CCCCC1
InChIInChI=1S/C26H28Cl2FN3O2/c1-15(2)34-23-14-21-20(13-17(23)22(33)10-6-9-16-7-4-3-5-8-16)30-26(31-21)32-25-19(28)12-11-18(27)24(25)29/h6,10-16H,3-5,7-9H2,1-2H3,(H2,30,31,32)/b10-6+
InChIKeyBKMYVSJNONMCCE-UXBLZVDNSA-N
XLogP8.25
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one?
The IUPAC name of (E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one (CID 91171622) is (E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one is CC(C)Oc1cc2nc(Nc3c(Cl)ccc(Cl)c3F)[nH]c2cc1C(=O)/C=C/CC1CCCCC1.
What is the InChIKey of (E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one?
The InChIKey is BKMYVSJNONMCCE-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H28Cl2FN3O2/c1-15(2)34-23-14-21-20(13-17(23)22(33)10-6-9-16-7-4-3-5-8-16)30-26(31-21)32-25-19(28)12-11-18(27)24(25)29/h6,10-16H,3-5,7-9H2,1-2H3,(H2,30,31,32)/b10-6+.
What are the key properties of (E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one?
(E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one has a molecular weight of 504.43 g/mol, XLogP of 8.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-cyclohexyl-1-[2-(3,6-dichloro-2-fluoroanilino)-6-propan-2-yloxy-3H-benzimidazol-5-yl]but-2-en-1-one is sourced from PubChem (CID 91171622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).