2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol

C76H60BrCl5N8O14 — CID 158312470

IUPAC2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol
SMILESCOC(=O)/C(=C/c1cccc(Cl)c1Oc1ccccc1)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Oc3ccccc3)c(Cl)ccc2[nH]1.O=Cc1cccc(Cl)c1Br.O=Cc1cccc(Cl)c1Oc1ccccc1.OCc1cc2c(Oc3ccccc3)c(Cl)ccc2[nH]1.Oc1ccccc1
InChIInChI=1S/C16H12ClN3O3.C16H12ClNO3.C15H12ClNO2.C13H9ClO2.C7H4BrClO.C6H6O.C3H5N3O2/c1-22-16(21)14(19-20-18)10-11-6-5-9-13(17)15(11)23-12-7-3-2-4-8-12;1-20-16(19)14-9-11-13(18-14)8-7-12(17)15(11)21-10-5-3-2-4-6-10;16-13-6-7-14-12(8-10(9-18)17-14)15(13)19-11-4-2-1-3-5-11;14-12-8-4-5-10(9-15)13(12)16-11-6-2-1-3-7-11;8-7-5(4-10)2-1-3-6(7)9;7-6-4-2-1-3-5-6;1-8-3(7)2-5-6-4/h2-10H,1H3;2-9,18H,1H3;1-8,17-18H,9H2;1-9H;1-4H;1-5,7H;2H2,1H3/b14-10-;;;;;;
InChIKeyGNVPPSOJYWDSPE-XUCPVPRUSA-N
MW1566.53 g/mol
LogP22.18
Rot. Bonds17

About 2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol

2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol (PubChem CID 158312470) has the molecular formula C76H60BrCl5N8O14 and a molecular weight of 1566.53 g/mol. Its IUPAC name is 2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol.

Molecular Properties

Compound Name2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol
PubChem CID158312470
Molecular FormulaC76H60BrCl5N8O14
Molecular Weight1566.53 g/mol
Exact Mass1562.19
IUPAC Name2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol
SMILESCOC(=O)/C(=C/c1cccc(Cl)c1Oc1ccccc1)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Oc3ccccc3)c(Cl)ccc2[nH]1.O=Cc1cccc(Cl)c1Br.O=Cc1cccc(Cl)c1Oc1ccccc1.OCc1cc2c(Oc3ccccc3)c(Cl)ccc2[nH]1.Oc1ccccc1
InChIInChI=1S/C16H12ClN3O3.C16H12ClNO3.C15H12ClNO2.C13H9ClO2.C7H4BrClO.C6H6O.C3H5N3O2/c1-22-16(21)14(19-20-18)10-11-6-5-9-13(17)15(11)23-12-7-3-2-4-8-12;1-20-16(19)14-9-11-13(18-14)8-7-12(17)15(11)21-10-5-3-2-4-6-10;16-13-6-7-14-12(8-10(9-18)17-14)15(13)19-11-4-2-1-3-5-11;14-12-8-4-5-10(9-15)13(12)16-11-6-2-1-3-7-11;8-7-5(4-10)2-1-3-6(7)9;7-6-4-2-1-3-5-6;1-8-3(7)2-5-6-4/h2-10H,1H3;2-9,18H,1H3;1-8,17-18H,9H2;1-9H;1-4H;1-5,7H;2H2,1H3/b14-10-;;;;;;
InChIKeyGNVPPSOJYWDSPE-XUCPVPRUSA-N
XLogP22.18
TPSA319.52 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001566.53
LogP ≤ 522.18
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol?
The IUPAC name of 2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol (CID 158312470) is 2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol.
What is the SMILES notation for 2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol?
The canonical SMILES for 2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol is COC(=O)/C(=C/c1cccc(Cl)c1Oc1ccccc1)N=[N+]=[N-].COC(=O)CN=[N+]=[N-].COC(=O)c1cc2c(Oc3ccccc3)c(Cl)ccc2[nH]1.O=Cc1cccc(Cl)c1Br.O=Cc1cccc(Cl)c1Oc1ccccc1.OCc1cc2c(Oc3ccccc3)c(Cl)ccc2[nH]1.Oc1ccccc1.
What is the InChIKey of 2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol?
The InChIKey is GNVPPSOJYWDSPE-XUCPVPRUSA-N. The full InChI is InChI=1S/C16H12ClN3O3.C16H12ClNO3.C15H12ClNO2.C13H9ClO2.C7H4BrClO.C6H6O.C3H5N3O2/c1-22-16(21)14(19-20-18)10-11-6-5-9-13(17)15(11)23-12-7-3-2-4-8-12;1-20-16(19)14-9-11-13(18-14)8-7-12(17)15(11)21-10-5-3-2-4-6-10;16-13-6-7-14-12(8-10(9-18)17-14)15(13)19-11-4-2-1-3-5-11;14-12-8-4-5-10(9-15)13(12)16-11-6-2-1-3-7-11;8-7-5(4-10)2-1-3-6(7)9;7-6-4-2-1-3-5-6;1-8-3(7)2-5-6-4/h2-10H,1H3;2-9,18H,1H3;1-8,17-18H,9H2;1-9H;1-4H;1-5,7H;2H2,1H3/b14-10-;;;;;;.
What are the key properties of 2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol?
2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol has a molecular weight of 1566.53 g/mol, XLogP of 22.18, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chlorobenzaldehyde;3-chloro-2-phenoxybenzaldehyde;(5-chloro-4-phenoxy-1H-indol-2-yl)methanol;methyl 2-azidoacetate;methyl (Z)-2-azido-3-(3-chloro-2-phenoxyphenyl)prop-2-enoate;methyl 5-chloro-4-phenoxy-1H-indole-2-carboxylate;phenol is sourced from PubChem (CID 158312470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).