3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate

C31H36Cl4N4O4 — CID 99660082

IUPAC3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate
SMILESCCN1/C(=C\C=C\[C@H]2N(CC)c3cc(Cl)c(Cl)cc3N2CCCOC(C)=O)N(CCCOC(C)=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C31H36Cl4N4O4/c1-5-36-26-16-22(32)24(34)18-28(26)38(12-8-14-42-20(3)40)30(36)10-7-11-31-37(6-2)27-17-23(33)25(35)19-29(27)39(31)13-9-15-43-21(4)41/h7,10-11,16-19,30H,5-6,8-9,12-15H2,1-4H3/b10-7+,31-11+/t30-/m0/s1
InChIKeyKQAFSUNVULVFOC-UYKDYYFQSA-N
MW670.47 g/mol
LogP7.92
Rot. Bonds12

About 3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate

3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate (PubChem CID 99660082) has the molecular formula C31H36Cl4N4O4 and a molecular weight of 670.47 g/mol. Its IUPAC name is 3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate.

Molecular Properties

Compound Name3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate
PubChem CID99660082
Molecular FormulaC31H36Cl4N4O4
Molecular Weight670.47 g/mol
Exact Mass668.15
IUPAC Name3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate
SMILESCCN1/C(=C\C=C\[C@H]2N(CC)c3cc(Cl)c(Cl)cc3N2CCCOC(C)=O)N(CCCOC(C)=O)c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C31H36Cl4N4O4/c1-5-36-26-16-22(32)24(34)18-28(26)38(12-8-14-42-20(3)40)30(36)10-7-11-31-37(6-2)27-17-23(33)25(35)19-29(27)39(31)13-9-15-43-21(4)41/h7,10-11,16-19,30H,5-6,8-9,12-15H2,1-4H3/b10-7+,31-11+/t30-/m0/s1
InChIKeyKQAFSUNVULVFOC-UYKDYYFQSA-N
XLogP7.92
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.47
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate?
The IUPAC name of 3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate (CID 99660082) is 3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate.
What is the SMILES notation for 3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate?
The canonical SMILES for 3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate is CCN1/C(=C\C=C\[C@H]2N(CC)c3cc(Cl)c(Cl)cc3N2CCCOC(C)=O)N(CCCOC(C)=O)c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate?
The InChIKey is KQAFSUNVULVFOC-UYKDYYFQSA-N. The full InChI is InChI=1S/C31H36Cl4N4O4/c1-5-36-26-16-22(32)24(34)18-28(26)38(12-8-14-42-20(3)40)30(36)10-7-11-31-37(6-2)27-17-23(33)25(35)19-29(27)39(31)13-9-15-43-21(4)41/h7,10-11,16-19,30H,5-6,8-9,12-15H2,1-4H3/b10-7+,31-11+/t30-/m0/s1.
What are the key properties of 3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate?
3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate has a molecular weight of 670.47 g/mol, XLogP of 7.92, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-[(E,3E)-3-[1-(3-acetyloxypropyl)-5,6-dichloro-3-ethylbenzimidazol-2-ylidene]prop-1-enyl]-5,6-dichloro-3-ethyl-2H-benzimidazol-1-yl]propyl acetate is sourced from PubChem (CID 99660082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).