About 4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate
4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate (PubChem CID 158131273) has the molecular formula C77H66Cl10FN5O12
and a molecular weight of 1626.93 g/mol. Its IUPAC name is 4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate.
Molecular Properties
| Compound Name | 4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate |
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| PubChem CID | 158131273 |
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| Molecular Formula | C77H66Cl10FN5O12 |
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| Molecular Weight | 1626.93 g/mol |
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| Exact Mass | 1621.16 |
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| IUPAC Name | 4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate |
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| SMILES | C.C.C.C.COC(=O)/C(=C/c1ccc(Cl)cc1Oc1cccc(Cl)c1)N=[N+]=[N-].COC(=O)c1cc2c(Oc3cccc(Cl)c3)cc(Cl)cc2[nH]1.O=Cc1ccc(Cl)cc1F.O=Cc1ccc(Cl)cc1Oc1cccc(Cl)c1.OCc1cc2c(Oc3cccc(Cl)c3)cc(Cl)cc2[nH]1.Oc1cccc(Cl)c1 |
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| InChI | InChI=1S/C16H11Cl2N3O3.C16H11Cl2NO3.C15H11Cl2NO2.C13H8Cl2O2.C7H4ClFO.C6H5ClO.4CH4/c1-23-16(22)14(20-21-19)7-10-5-6-12(18)9-15(10)24-13-4-2-3-11(17)8-13;1-21-16(20)14-8-12-13(19-14)6-10(18)7-15(12)22-11-4-2-3-9(17)5-11;16-9-2-1-3-12(4-9)20-15-6-10(17)5-14-13(15)7-11(8-19)18-14;14-10-2-1-3-12(6-10)17-13-7-11(15)5-4-9(13)8-16;8-6-2-1-5(4-10)7(9)3-6;7-5-2-1-3-6(8)4-5;;;;/h2-9H,1H3;2-8,19H,1H3;1-7,18-19H,8H2;1-8H;1-4H;1-4,8H;4*1H4/b14-7-;;;;;;;;; |
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| InChIKey | FSUMFWJBUZYEFT-QMJADZAJSA-N |
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| XLogP | 26.90 |
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| TPSA | 244.46 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 105 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1626.93 |
| LogP ≤ 5 | 26.90 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate?
The IUPAC name of 4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate (CID 158131273) is 4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate.
What is the SMILES notation for 4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate?
The canonical SMILES for 4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate is C.C.C.C.COC(=O)/C(=C/c1ccc(Cl)cc1Oc1cccc(Cl)c1)N=[N+]=[N-].COC(=O)c1cc2c(Oc3cccc(Cl)c3)cc(Cl)cc2[nH]1.O=Cc1ccc(Cl)cc1F.O=Cc1ccc(Cl)cc1Oc1cccc(Cl)c1.OCc1cc2c(Oc3cccc(Cl)c3)cc(Cl)cc2[nH]1.Oc1cccc(Cl)c1.
What is the InChIKey of 4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate?
The InChIKey is FSUMFWJBUZYEFT-QMJADZAJSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3.C16H11Cl2NO3.C15H11Cl2NO2.C13H8Cl2O2.C7H4ClFO.C6H5ClO.4CH4/c1-23-16(22)14(20-21-19)7-10-5-6-12(18)9-15(10)24-13-4-2-3-11(17)8-13;1-21-16(20)14-8-12-13(19-14)6-10(18)7-15(12)22-11-4-2-3-9(17)5-11;16-9-2-1-3-12(4-9)20-15-6-10(17)5-14-13(15)7-11(8-19)18-14;14-10-2-1-3-12(6-10)17-13-7-11(15)5-4-9(13)8-16;8-6-2-1-5(4-10)7(9)3-6;7-5-2-1-3-6(8)4-5;;;;/h2-9H,1H3;2-8,19H,1H3;1-7,18-19H,8H2;1-8H;1-4H;1-4,8H;4*1H4/b14-7-;;;;;;;;;.
What are the key properties of 4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate?
4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate has a molecular weight of 1626.93 g/mol, XLogP of 26.90, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(3-chlorophenoxy)benzaldehyde;[6-chloro-4-(3-chlorophenoxy)-1H-indol-2-yl]methanol;4-chloro-2-fluorobenzaldehyde;3-chlorophenol;methane;methyl (Z)-2-azido-3-[4-chloro-2-(3-chlorophenoxy)phenyl]prop-2-enoate;methyl 6-chloro-4-(3-chlorophenoxy)-1H-indole-2-carboxylate is sourced from PubChem (CID 158131273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).