benzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde

C77H59Cl5N8O10 — CID 167590247

IUPACbenzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde
SMILESCOc1ccc(-c2nc3cc(Cl)ccc3n2C(=O)c2ccccc2)cc1.COc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1.COc1ccc(-c2nc3ccc(Cl)cc3n2C(=O)c2ccccc2)cc1.COc1ccc(C=O)cc1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=C(Cl)c1ccccc1
InChIInChI=1S/2C21H15ClN2O2.C14H11ClN2O.C8H8O2.C7H5ClO.C6H5ClN2O2/c1-26-17-10-7-14(8-11-17)20-23-18-13-16(22)9-12-19(18)24(20)21(25)15-5-3-2-4-6-15;1-26-17-10-7-14(8-11-17)20-23-18-12-9-16(22)13-19(18)24(20)21(25)15-5-3-2-4-6-15;1-18-11-5-2-9(3-6-11)14-16-12-7-4-10(15)8-13(12)17-14;1-10-8-4-2-7(6-9)3-5-8;8-7(9)6-4-2-1-3-5-6;7-4-1-2-5(8)6(3-4)9(10)11/h2*2-13H,1H3;2-8H,1H3,(H,16,17);2-6H,1H3;1-5H;1-3H,8H2
InChIKeyIIJXJZHVXNPDBX-UHFFFAOYSA-N
MW1433.63 g/mol
LogP19.40
Rot. Bonds12

About benzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde

benzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde (PubChem CID 167590247) has the molecular formula C77H59Cl5N8O10 and a molecular weight of 1433.63 g/mol. Its IUPAC name is benzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde.

Molecular Properties

Compound Namebenzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde
PubChem CID167590247
Molecular FormulaC77H59Cl5N8O10
Molecular Weight1433.63 g/mol
Exact Mass1430.28
IUPAC Namebenzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde
SMILESCOc1ccc(-c2nc3cc(Cl)ccc3n2C(=O)c2ccccc2)cc1.COc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1.COc1ccc(-c2nc3ccc(Cl)cc3n2C(=O)c2ccccc2)cc1.COc1ccc(C=O)cc1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=C(Cl)c1ccccc1
InChIInChI=1S/2C21H15ClN2O2.C14H11ClN2O.C8H8O2.C7H5ClO.C6H5ClN2O2/c1-26-17-10-7-14(8-11-17)20-23-18-13-16(22)9-12-19(18)24(20)21(25)15-5-3-2-4-6-15;1-26-17-10-7-14(8-11-17)20-23-18-12-9-16(22)13-19(18)24(20)21(25)15-5-3-2-4-6-15;1-18-11-5-2-9(3-6-11)14-16-12-7-4-10(15)8-13(12)17-14;1-10-8-4-2-7(6-9)3-5-8;8-7(9)6-4-2-1-3-5-6;7-4-1-2-5(8)6(3-4)9(10)11/h2*2-13H,1H3;2-8H,1H3,(H,16,17);2-6H,1H3;1-5H;1-3H,8H2
InChIKeyIIJXJZHVXNPDBX-UHFFFAOYSA-N
XLogP19.40
TPSA238.68 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001433.63
LogP ≤ 519.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde?
The IUPAC name of benzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde (CID 167590247) is benzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde.
What is the SMILES notation for benzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde?
The canonical SMILES for benzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde is COc1ccc(-c2nc3cc(Cl)ccc3n2C(=O)c2ccccc2)cc1.COc1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1.COc1ccc(-c2nc3ccc(Cl)cc3n2C(=O)c2ccccc2)cc1.COc1ccc(C=O)cc1.Nc1ccc(Cl)cc1[N+](=O)[O-].O=C(Cl)c1ccccc1.
What is the InChIKey of benzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde?
The InChIKey is IIJXJZHVXNPDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15ClN2O2.C14H11ClN2O.C8H8O2.C7H5ClO.C6H5ClN2O2/c1-26-17-10-7-14(8-11-17)20-23-18-13-16(22)9-12-19(18)24(20)21(25)15-5-3-2-4-6-15;1-26-17-10-7-14(8-11-17)20-23-18-12-9-16(22)13-19(18)24(20)21(25)15-5-3-2-4-6-15;1-18-11-5-2-9(3-6-11)14-16-12-7-4-10(15)8-13(12)17-14;1-10-8-4-2-7(6-9)3-5-8;8-7(9)6-4-2-1-3-5-6;7-4-1-2-5(8)6(3-4)9(10)11/h2*2-13H,1H3;2-8H,1H3,(H,16,17);2-6H,1H3;1-5H;1-3H,8H2.
What are the key properties of benzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde?
benzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde has a molecular weight of 1433.63 g/mol, XLogP of 19.40, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;6-chloro-2-(4-methoxyphenyl)-1H-benzimidazole;[5-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;[6-chloro-2-(4-methoxyphenyl)benzimidazol-1-yl]-phenylmethanone;4-chloro-2-nitroaniline;4-methoxybenzaldehyde is sourced from PubChem (CID 167590247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).