(E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile

C23H15Cl2N3O — CID 6258367

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(OCc2ccc(Cl)cc2Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H15Cl2N3O/c24-18-9-8-16(20(25)12-18)14-29-19-5-3-4-15(11-19)10-17(13-26)23-27-21-6-1-2-7-22(21)28-23/h1-12H,14H2,(H,27,28)/b17-10+
InChIKeyLLBOEEADZKSRNU-LICLKQGHSA-N
MW420.30 g/mol
LogP6.51
Rot. Bonds5

About (E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 6258367) has the molecular formula C23H15Cl2N3O and a molecular weight of 420.30 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID6258367
Molecular FormulaC23H15Cl2N3O
Molecular Weight420.30 g/mol
Exact Mass419.06
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(OCc2ccc(Cl)cc2Cl)c1)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H15Cl2N3O/c24-18-9-8-16(20(25)12-18)14-29-19-5-3-4-15(11-19)10-17(13-26)23-27-21-6-1-2-7-22(21)28-23/h1-12H,14H2,(H,27,28)/b17-10+
InChIKeyLLBOEEADZKSRNU-LICLKQGHSA-N
XLogP6.51
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.30
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5334831
(E)-2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5289680
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933
(Z)-3-[3-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 110532458
2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile
CID 2852534
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
CID 110538453
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
2-(1H-benzimidazol-2-yl)-3-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 71967336
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5286531
2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]anilino]prop-2-enenitrile
CID 3607081
2-(1H-benzimidazol-2-yl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2849770
2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2958214

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile (CID 6258367) is (E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile is N#C/C(=C\c1cccc(OCc2ccc(Cl)cc2Cl)c1)c1nc2ccccc2[nH]1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is LLBOEEADZKSRNU-LICLKQGHSA-N. The full InChI is InChI=1S/C23H15Cl2N3O/c24-18-9-8-16(20(25)12-18)14-29-19-5-3-4-15(11-19)10-17(13-26)23-27-21-6-1-2-7-22(21)28-23/h1-12H,14H2,(H,27,28)/b17-10+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 420.30 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 6258367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).