4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide

C102H124BBr2N7O21 — CID 161080116

About 4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide

4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide (PubChem CID 161080116) has the molecular formula C102H124BBr2N7O21 and a molecular weight of 1954.76 g/mol. Its IUPAC name is 4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide.

Molecular Properties

• Compound Name: 4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide
• PubChem CID: 161080116
• Molecular Formula: C102H124BBr2N7O21
• Molecular Weight: 1954.76 g/mol
• Exact Mass: 1951.73
• IUPAC Name: 4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide
• SMILES: CC(C)(C)OC(=O)N1CCC2(C=C(B3OC(C)(C)C(C)(C)O3)c3ccccc3O2)CC1.CCN(CC)C(=O)c1ccc(Br)cc1O.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1O.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1O.Nc1ccc(C(=O)O)c(O)c1.O=C(O)c1ccc(Br)cc1O
• InChI: InChI=1S/C29H36N2O5.C24H34BNO5.C24H28N2O3.C11H14BrNO2.C7H5BrO3.C7H7NO3/c1-6-30(7-2)26(33)22-13-12-20(18-24(22)32)23-19-29(35-25-11-9-8-10-21(23)25)14-16-31(17-15-29)27(34)36-28(3,4)5;1-21(2,3)29-20(27)26-14-12-24(13-15-26)16-18(17-10-8-9-11-19(17)28-24)25-30-22(4,5)23(6,7)31-25;1-3-26(4-2)23(28)19-10-9-17(15-21(19)27)20-16-24(11-13-25-14-12-24)29-22-8-6-5-7-18(20)22;1-3-13(4-2)11(15)9-6-5-8(12)7-10(9)14;2*8-4-1-2-5(7(10)11)6(9)3-4/h8-13,18-19,32H,6-7,14-17H2,1-5H3;8-11,16H,12-15H2,1-7H3;5-10,15-16,25,27H,3-4,11-14H2,1-2H3;5-7,14H,3-4H2,1-2H3;1-3,9H,(H,10,11);1-3,9H,8H2,(H,10,11)
• InChIKey: UFUMTVIDEMJYEM-UHFFFAOYSA-N
• XLogP: 19.31
• TPSA: 379.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1954.76
LogP ≤ 5	19.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide?

The IUPAC name of 4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide (CID 161080116) is 4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide.

What is the SMILES notation for 4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide?

The canonical SMILES for 4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide is CC(C)(C)OC(=O)N1CCC2(C=C(B3OC(C)(C)C(C)(C)O3)c3ccccc3O2)CC1.CCN(CC)C(=O)c1ccc(Br)cc1O.CCN(CC)C(=O)c1ccc(C2=CC3(CCN(C(=O)OC(C)(C)C)CC3)Oc3ccccc32)cc1O.CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1O.Nc1ccc(C(=O)O)c(O)c1.O=C(O)c1ccc(Br)cc1O.

What is the InChIKey of 4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide?

The InChIKey is UFUMTVIDEMJYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O5.C24H34BNO5.C24H28N2O3.C11H14BrNO2.C7H5BrO3.C7H7NO3/c1-6-30(7-2)26(33)22-13-12-20(18-24(22)32)23-19-29(35-25-11-9-8-10-21(23)25)14-16-31(17-15-29)27(34)36-28(3,4)5;1-21(2,3)29-20(27)26-14-12-24(13-15-26)16-18(17-10-8-9-11-19(17)28-24)25-30-22(4,5)23(6,7)31-25;1-3-26(4-2)23(28)19-10-9-17(15-21(19)27)20-16-24(11-13-25-14-12-24)29-22-8-6-5-7-18(20)22;1-3-13(4-2)11(15)9-6-5-8(12)7-10(9)14;2*8-4-1-2-5(7(10)11)6(9)3-4/h8-13,18-19,32H,6-7,14-17H2,1-5H3;8-11,16H,12-15H2,1-7H3;5-10,15-16,25,27H,3-4,11-14H2,1-2H3;5-7,14H,3-4H2,1-2H3;1-3,9H,(H,10,11);1-3,9H,8H2,(H,10,11).

What are the key properties of 4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide?

4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide has a molecular weight of 1954.76 g/mol, XLogP of 19.31, 14 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-hydroxybenzoic acid;4-bromo-N,N-diethyl-2-hydroxybenzamide;4-bromo-2-hydroxybenzoic acid;tert-butyl 4-[4-(diethylcarbamoyl)-3-hydroxyphenyl]spiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[chromene-2,4'-piperidine]-1'-carboxylate;N,N-diethyl-2-hydroxy-4-spiro[chromene-2,4'-piperidine]-4-ylbenzamide is sourced from PubChem (CID 161080116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).