2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol

C106H81Br4Cl4N11O20 — CID 160868885

About 2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol

2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol (PubChem CID 160868885) has the molecular formula C106H81Br4Cl4N11O20 and a molecular weight of 2290.30 g/mol. Its IUPAC name is 2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol.

Molecular Properties

• Compound Name: 2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol
• PubChem CID: 160868885
• Molecular Formula: C106H81Br4Cl4N11O20
• Molecular Weight: 2290.30 g/mol
• Exact Mass: 2283.11
• IUPAC Name: 2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol
• SMILES: COC(=O)/C(=C/c1ccc(Cl)cc1Oc1ccccc1)N=[N+]=[N-].COC(=O)/C(=C/c1ccc(Oc2ccccc2)cc1Br)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2[nH]1.COC(=O)c1cc2c(Oc3ccccc3)cc(Cl)cc2[nH]1.O=Cc1ccc(Cl)cc1Br.O=Cc1ccc(Cl)cc1Oc1ccccc1.O=Cc1ccc(Oc2ccccc2)cc1Br.Oc1ccccc1
• InChI: InChI=1S/C16H12BrN3O3.C16H12BrNO3.C16H12ClN3O3.C16H12ClNO3.C13H9BrO2.C13H9ClO2.C7H4BrClO.C6H6O.C3H5N3O2/c1-22-16(21)15(19-20-18)9-11-7-8-13(10-14(11)17)23-12-5-3-2-4-6-12;1-20-16(19)15-9-12-13(17)7-11(8-14(12)18-15)21-10-5-3-2-4-6-10;1-22-16(21)14(19-20-18)9-11-7-8-12(17)10-15(11)23-13-5-3-2-4-6-13;1-20-16(19)14-9-12-13(18-14)7-10(17)8-15(12)21-11-5-3-2-4-6-11;14-13-8-12(7-6-10(13)9-15)16-11-4-2-1-3-5-11;14-11-7-6-10(9-15)13(8-11)16-12-4-2-1-3-5-12;8-7-3-6(9)2-1-5(7)4-10;7-6-4-2-1-3-5-6;1-8-3(7)2-5-6-4/h2-10H,1H3;2-9,18H,1H3;2-10H,1H3;2-9,18H,1H3;2*1-9H;1-4H;1-5,7H;2H2,1H3/b15-9-;;14-9-
• InChIKey: SLMPXMHRSWOCFO-KRNPWAEGSA-N
• XLogP: 31.71
• TPSA: 436.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2290.30
LogP ≤ 5	31.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol?

The IUPAC name of 2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol (CID 160868885) is 2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol.

What is the SMILES notation for 2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol?

The canonical SMILES for 2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol is COC(=O)/C(=C/c1ccc(Cl)cc1Oc1ccccc1)N=[N+]=[N-].COC(=O)/C(=C/c1ccc(Oc2ccccc2)cc1Br)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Br)cc(Oc3ccccc3)cc2[nH]1.COC(=O)c1cc2c(Oc3ccccc3)cc(Cl)cc2[nH]1.O=Cc1ccc(Cl)cc1Br.O=Cc1ccc(Cl)cc1Oc1ccccc1.O=Cc1ccc(Oc2ccccc2)cc1Br.Oc1ccccc1.

What is the InChIKey of 2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol?

The InChIKey is SLMPXMHRSWOCFO-KRNPWAEGSA-N. The full InChI is InChI=1S/C16H12BrN3O3.C16H12BrNO3.C16H12ClN3O3.C16H12ClNO3.C13H9BrO2.C13H9ClO2.C7H4BrClO.C6H6O.C3H5N3O2/c1-22-16(21)15(19-20-18)9-11-7-8-13(10-14(11)17)23-12-5-3-2-4-6-12;1-20-16(19)15-9-12-13(17)7-11(8-14(12)18-15)21-10-5-3-2-4-6-10;1-22-16(21)14(19-20-18)9-11-7-8-12(17)10-15(11)23-13-5-3-2-4-6-13;1-20-16(19)14-9-12-13(18-14)7-10(17)8-15(12)21-11-5-3-2-4-6-11;14-13-8-12(7-6-10(13)9-15)16-11-4-2-1-3-5-11;14-11-7-6-10(9-15)13(8-11)16-12-4-2-1-3-5-12;8-7-3-6(9)2-1-5(7)4-10;7-6-4-2-1-3-5-6;1-8-3(7)2-5-6-4/h2-10H,1H3;2-9,18H,1H3;2-10H,1H3;2-9,18H,1H3;2*1-9H;1-4H;1-5,7H;2H2,1H3/b15-9-;;14-9-;;;;;;.

What are the key properties of 2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol?

2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol has a molecular weight of 2290.30 g/mol, XLogP of 31.71, 25 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-4-chlorobenzaldehyde;2-bromo-4-phenoxybenzaldehyde;4-chloro-2-phenoxybenzaldehyde;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-bromo-4-phenoxyphenyl)prop-2-enoate;methyl (Z)-2-azido-3-(4-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 4-bromo-6-phenoxy-1H-indole-2-carboxylate;methyl 6-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol is sourced from PubChem (CID 160868885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).