6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid

C22H19BrClNO4 — CID 172710589

IUPAC6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid
SMILES[2H]c1c([2H])c(Cl)c([2H])c(NC2(C(=O)O)CCC3(CC2)C(Br)=Cc2cc4c(cc23)OCO4)c1[2H]
InChIInChI=1S/C22H19BrClNO4/c23-19-9-13-8-17-18(29-12-28-17)11-16(13)21(19)4-6-22(7-5-21,20(26)27)25-15-3-1-2-14(24)10-15/h1-3,8-11,25H,4-7,12H2,(H,26,27)/i1D,2D,3D,10D
InChIKeyFERVTZJZZBOAIB-ATCXJBGESA-N
MW480.78 g/mol
LogP5.57
Rot. Bonds3

About 6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid

6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid (PubChem CID 172710589) has the molecular formula C22H19BrClNO4 and a molecular weight of 480.78 g/mol. Its IUPAC name is 6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid.

Molecular Properties

Compound Name6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid
PubChem CID172710589
Molecular FormulaC22H19BrClNO4
Molecular Weight480.78 g/mol
Exact Mass479.04
IUPAC Name6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid
SMILES[2H]c1c([2H])c(Cl)c([2H])c(NC2(C(=O)O)CCC3(CC2)C(Br)=Cc2cc4c(cc23)OCO4)c1[2H]
InChIInChI=1S/C22H19BrClNO4/c23-19-9-13-8-17-18(29-12-28-17)11-16(13)21(19)4-6-22(7-5-21,20(26)27)25-15-3-1-2-14(24)10-15/h1-3,8-11,25H,4-7,12H2,(H,26,27)/i1D,2D,3D,10D
InChIKeyFERVTZJZZBOAIB-ATCXJBGESA-N
XLogP5.57
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2'-bromo-1-(3-chloroanilino)-5'-fluorospiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164583191
1'-amino-7-bromospiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylic acid
CID 164582325
1'-amino-8-bromospiro[3,4-dihydro-2H-cyclopenta[h][1,5]benzodioxepine-7,4'-cyclohexane]-1'-carboxylic acid
CID 164583153
2'-bromo-1-(3-chloroanilino)-6'-[(1S)-1-hydroxyethyl]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 175770083
2'-bromo-1-[(5-bromo-3-pyridinyl)amino]spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164582571
methyl 1-(3-chloroanilino)-6'-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylate
CID 164582967
1-(6-chloro-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid
CID 117389694
4-(3-chloroanilino)oxane-4-carboxylic acid
CID 60990859
(3R)-3-[(6-chloro-2H-chromene-3-carbonyl)amino]thiolane-3-carboxylic acid
CID 125148475
N-(1,3-benzodioxol-5-yl)-N'-(3,5-dichlorophenyl)oxamide
CID 108531049
methyl 1'-(3-chloroanilino)-7-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]spiro[2,3-dihydrocyclopenta[g][1,4]benzodioxine-6,4'-cyclohexane]-1'-carboxylate
CID 164582731
1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581898

Frequently Asked Questions

What is the IUPAC name of 6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid?
The IUPAC name of 6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid (CID 172710589) is 6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid.
What is the SMILES notation for 6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid?
The canonical SMILES for 6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid is [2H]c1c([2H])c(Cl)c([2H])c(NC2(C(=O)O)CCC3(CC2)C(Br)=Cc2cc4c(cc23)OCO4)c1[2H].
What is the InChIKey of 6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid?
The InChIKey is FERVTZJZZBOAIB-ATCXJBGESA-N. The full InChI is InChI=1S/C22H19BrClNO4/c23-19-9-13-8-17-18(29-12-28-17)11-16(13)21(19)4-6-22(7-5-21,20(26)27)25-15-3-1-2-14(24)10-15/h1-3,8-11,25H,4-7,12H2,(H,26,27)/i1D,2D,3D,10D.
What are the key properties of 6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid?
6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid has a molecular weight of 480.78 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-bromo-1-(3-chloro-2,4,5,6-tetradeuterioanilino)spiro[cyclohexane-4,7'-cyclopenta[f][1,3]benzodioxole]-1-carboxylic acid is sourced from PubChem (CID 172710589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).