1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate

C81H65Cl11N8O14 — CID 158791067

IUPAC1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate
SMILESCOC(=O)/C(=C/c1ccc(Cl)cc1OCc1cccc(Cl)c1)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(OCc3cccc(Cl)c3)cc(Cl)cc2[nH]1.ClCc1cccc(Cl)c1.O=Cc1ccc(Cl)cc1O.O=Cc1ccc(Cl)cc1OCc1cccc(Cl)c1.OCc1cc2c(OCc3cccc(Cl)c3)cc(Cl)cc2[nH]1
InChIInChI=1S/C17H13Cl2N3O3.C17H13Cl2NO3.C16H13Cl2NO2.C14H10Cl2O2.C7H6Cl2.C7H5ClO2.C3H5N3O2/c1-24-17(23)15(21-22-20)8-12-5-6-14(19)9-16(12)25-10-11-3-2-4-13(18)7-11;1-22-17(21)15-8-13-14(20-15)6-12(19)7-16(13)23-9-10-3-2-4-11(18)5-10;17-11-3-1-2-10(4-11)9-21-16-6-12(18)5-15-14(16)7-13(8-20)19-15;15-12-3-1-2-10(6-12)9-18-14-7-13(16)5-4-11(14)8-17;8-5-6-2-1-3-7(9)4-6;8-6-2-1-5(4-9)7(10)3-6;1-8-3(7)2-5-6-4/h2-9H,10H2,1H3;2-8,20H,9H2,1H3;1-7,19-20H,8-9H2;1-8H,9H2;1-4H,5H2;1-4,10H;2H2,1H3/b15-8-;;;;;;
InChIKeyISGZWMULEJLFKP-VSMYZKIPSA-N
MW1764.44 g/mol
LogP24.57
Rot. Bonds22

About 1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate

1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate (PubChem CID 158791067) has the molecular formula C81H65Cl11N8O14 and a molecular weight of 1764.44 g/mol. Its IUPAC name is 1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate.

Molecular Properties

Compound Name1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate
PubChem CID158791067
Molecular FormulaC81H65Cl11N8O14
Molecular Weight1764.44 g/mol
Exact Mass1758.12
IUPAC Name1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate
SMILESCOC(=O)/C(=C/c1ccc(Cl)cc1OCc1cccc(Cl)c1)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(OCc3cccc(Cl)c3)cc(Cl)cc2[nH]1.ClCc1cccc(Cl)c1.O=Cc1ccc(Cl)cc1O.O=Cc1ccc(Cl)cc1OCc1cccc(Cl)c1.OCc1cc2c(OCc3cccc(Cl)c3)cc(Cl)cc2[nH]1
InChIInChI=1S/C17H13Cl2N3O3.C17H13Cl2NO3.C16H13Cl2NO2.C14H10Cl2O2.C7H6Cl2.C7H5ClO2.C3H5N3O2/c1-24-17(23)15(21-22-20)8-12-5-6-14(19)9-16(12)25-10-11-3-2-4-13(18)7-11;1-22-17(21)15-8-13-14(20-15)6-12(19)7-16(13)23-9-10-3-2-4-11(18)5-10;17-11-3-1-2-10(4-11)9-21-16-6-12(18)5-15-14(16)7-13(8-20)19-15;15-12-3-1-2-10(6-12)9-18-14-7-13(16)5-4-11(14)8-17;8-5-6-2-1-3-7(9)4-6;8-6-2-1-5(4-9)7(10)3-6;1-8-3(7)2-5-6-4/h2-9H,10H2,1H3;2-8,20H,9H2,1H3;1-7,19-20H,8-9H2;1-8H,9H2;1-4H,5H2;1-4,10H;2H2,1H3/b15-8-;;;;;;
InChIKeyISGZWMULEJLFKP-VSMYZKIPSA-N
XLogP24.57
TPSA319.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001764.44
LogP ≤ 524.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate?
The IUPAC name of 1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate (CID 158791067) is 1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate.
What is the SMILES notation for 1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate?
The canonical SMILES for 1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate is COC(=O)/C(=C/c1ccc(Cl)cc1OCc1cccc(Cl)c1)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(OCc3cccc(Cl)c3)cc(Cl)cc2[nH]1.ClCc1cccc(Cl)c1.O=Cc1ccc(Cl)cc1O.O=Cc1ccc(Cl)cc1OCc1cccc(Cl)c1.OCc1cc2c(OCc3cccc(Cl)c3)cc(Cl)cc2[nH]1.
What is the InChIKey of 1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate?
The InChIKey is ISGZWMULEJLFKP-VSMYZKIPSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3.C17H13Cl2NO3.C16H13Cl2NO2.C14H10Cl2O2.C7H6Cl2.C7H5ClO2.C3H5N3O2/c1-24-17(23)15(21-22-20)8-12-5-6-14(19)9-16(12)25-10-11-3-2-4-13(18)7-11;1-22-17(21)15-8-13-14(20-15)6-12(19)7-16(13)23-9-10-3-2-4-11(18)5-10;17-11-3-1-2-10(4-11)9-21-16-6-12(18)5-15-14(16)7-13(8-20)19-15;15-12-3-1-2-10(6-12)9-18-14-7-13(16)5-4-11(14)8-17;8-5-6-2-1-3-7(9)4-6;8-6-2-1-5(4-9)7(10)3-6;1-8-3(7)2-5-6-4/h2-9H,10H2,1H3;2-8,20H,9H2,1H3;1-7,19-20H,8-9H2;1-8H,9H2;1-4H,5H2;1-4,10H;2H2,1H3/b15-8-;;;;;;.
What are the key properties of 1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate?
1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate has a molecular weight of 1764.44 g/mol, XLogP of 24.57, 22 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(chloromethyl)benzene;4-chloro-2-[(3-chlorophenyl)methoxy]benzaldehyde;[6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indol-2-yl]methanol;4-chloro-2-hydroxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-[4-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoate;methyl 6-chloro-4-[(3-chlorophenyl)methoxy]-1H-indole-2-carboxylate is sourced from PubChem (CID 158791067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).