benzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde

C68H53ClN6O8 — CID 167583537

IUPACbenzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde
SMILESCOc1ccc(N)c([N+](=O)[O-])c1.COc1ccc2c(c1)nc(-c1cccc3ccccc13)n2C(=O)c1ccccc1.COc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.O=C(Cl)c1ccccc1.O=Cc1cccc2ccccc12
InChIInChI=1S/C25H18N2O2.C18H14N2O.C11H8O.C7H5ClO.C7H8N2O3/c1-29-19-14-15-23-22(16-19)26-24(27(23)25(28)18-9-3-2-4-10-18)21-13-7-11-17-8-5-6-12-20(17)21;1-21-13-9-10-16-17(11-13)20-18(19-16)15-8-4-6-12-5-2-3-7-14(12)15;12-8-10-6-3-5-9-4-1-2-7-11(9)10;8-7(9)6-4-2-1-3-5-6;1-12-5-2-3-6(8)7(4-5)9(10)11/h2-16H,1H3;2-11H,1H3,(H,19,20);1-8H;1-5H;2-4H,8H2,1H3
InChIKeyHMKJQMQLDRPMTG-UHFFFAOYSA-N
MW1117.66 g/mol
LogP15.85
Rot. Bonds9

About benzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde

benzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde (PubChem CID 167583537) has the molecular formula C68H53ClN6O8 and a molecular weight of 1117.66 g/mol. Its IUPAC name is benzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde.

Molecular Properties

Compound Namebenzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde
PubChem CID167583537
Molecular FormulaC68H53ClN6O8
Molecular Weight1117.66 g/mol
Exact Mass1116.36
IUPAC Namebenzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde
SMILESCOc1ccc(N)c([N+](=O)[O-])c1.COc1ccc2c(c1)nc(-c1cccc3ccccc13)n2C(=O)c1ccccc1.COc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.O=C(Cl)c1ccccc1.O=Cc1cccc2ccccc12
InChIInChI=1S/C25H18N2O2.C18H14N2O.C11H8O.C7H5ClO.C7H8N2O3/c1-29-19-14-15-23-22(16-19)26-24(27(23)25(28)18-9-3-2-4-10-18)21-13-7-11-17-8-5-6-12-20(17)21;1-21-13-9-10-16-17(11-13)20-18(19-16)15-8-4-6-12-5-2-3-7-14(12)15;12-8-10-6-3-5-9-4-1-2-7-11(9)10;8-7(9)6-4-2-1-3-5-6;1-12-5-2-3-6(8)7(4-5)9(10)11/h2-16H,1H3;2-11H,1H3,(H,19,20);1-8H;1-5H;2-4H,8H2,1H3
InChIKeyHMKJQMQLDRPMTG-UHFFFAOYSA-N
XLogP15.85
TPSA194.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.66
LogP ≤ 515.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde?
The IUPAC name of benzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde (CID 167583537) is benzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde.
What is the SMILES notation for benzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde?
The canonical SMILES for benzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde is COc1ccc(N)c([N+](=O)[O-])c1.COc1ccc2c(c1)nc(-c1cccc3ccccc13)n2C(=O)c1ccccc1.COc1ccc2nc(-c3cccc4ccccc34)[nH]c2c1.O=C(Cl)c1ccccc1.O=Cc1cccc2ccccc12.
What is the InChIKey of benzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde?
The InChIKey is HMKJQMQLDRPMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O2.C18H14N2O.C11H8O.C7H5ClO.C7H8N2O3/c1-29-19-14-15-23-22(16-19)26-24(27(23)25(28)18-9-3-2-4-10-18)21-13-7-11-17-8-5-6-12-20(17)21;1-21-13-9-10-16-17(11-13)20-18(19-16)15-8-4-6-12-5-2-3-7-14(12)15;12-8-10-6-3-5-9-4-1-2-7-11(9)10;8-7(9)6-4-2-1-3-5-6;1-12-5-2-3-6(8)7(4-5)9(10)11/h2-16H,1H3;2-11H,1H3,(H,19,20);1-8H;1-5H;2-4H,8H2,1H3.
What are the key properties of benzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde?
benzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde has a molecular weight of 1117.66 g/mol, XLogP of 15.85, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl chloride;6-methoxy-2-naphthalen-1-yl-1H-benzimidazole;(5-methoxy-2-naphthalen-1-ylbenzimidazol-1-yl)-phenylmethanone;4-methoxy-2-nitroaniline;naphthalene-1-carbaldehyde is sourced from PubChem (CID 167583537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).