7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde

C18H18BrClO4 — CID 157313634

IUPAC7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde
SMILESC=O.CC(=O)C1(C)CCC2=C(Cc3c(C(=O)O)cc(Cl)c(Br)c32)C1
InChIInChI=1S/C17H16BrClO3.CH2O/c1-8(20)17(2)4-3-10-9(7-17)5-11-12(16(21)22)6-13(19)15(18)14(10)11;1-2/h6H,3-5,7H2,1-2H3,(H,21,22);1H2
InChIKeyBDIHULBNHVFERO-UHFFFAOYSA-N
MW413.70 g/mol
LogP4.70
Rot. Bonds2

About 7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde

7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde (PubChem CID 157313634) has the molecular formula C18H18BrClO4 and a molecular weight of 413.70 g/mol. Its IUPAC name is 7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde.

Molecular Properties

Compound Name7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde
PubChem CID157313634
Molecular FormulaC18H18BrClO4
Molecular Weight413.70 g/mol
Exact Mass412.01
IUPAC Name7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde
SMILESC=O.CC(=O)C1(C)CCC2=C(Cc3c(C(=O)O)cc(Cl)c(Br)c32)C1
InChIInChI=1S/C17H16BrClO3.CH2O/c1-8(20)17(2)4-3-10-9(7-17)5-11-12(16(21)22)6-13(19)15(18)14(10)11;1-2/h6H,3-5,7H2,1-2H3,(H,21,22);1H2
InChIKeyBDIHULBNHVFERO-UHFFFAOYSA-N
XLogP4.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.70
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde with MolForge

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Related Compounds

7-acetyl-4-bromo-3-chloro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid
CID 161440161
7-acetyl-4-bromo-3-fluoro-6,7,8,9-tetrahydro-5H-fluorene-1-carboxylic acid
CID 158899424
2-amino-4-bromo-3,5-dichlorobenzoic acid
CID 118019194
4-bromo-5-chloro-2-fluoro-3-methylbenzoic acid
CID 146235171
6-amino-7-chloro-2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine-9-carboxylic acid
CID 19853899
5-bromo-4,6-dichlorobenzene-1,3-dicarboxylic acid
CID 21417330
3,4-dibromo-5-chlorobenzoic acid
CID 81429193
5-amino-3-chloro-2-(3,3-dimethylpyrrolidin-1-yl)benzoic acid
CID 107196307
4-bromo-5-chloro-2,3-dimethyl-1H-indole-7-carboxylic acid
CID 121293830
4-bromo-3-chloro-5-(trifluoromethyl)benzoic acid
CID 171001263
2-bromo-5-chloro-4-hydroxybenzoic acid
CID 131397859
(4-bromo-5-chloro-2-fluorophenyl)-(1-methylcyclopentyl)methanone
CID 105398359

Frequently Asked Questions

What is the IUPAC name of 7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde?
The IUPAC name of 7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde (CID 157313634) is 7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde.
What is the SMILES notation for 7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde?
The canonical SMILES for 7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde is C=O.CC(=O)C1(C)CCC2=C(Cc3c(C(=O)O)cc(Cl)c(Br)c32)C1.
What is the InChIKey of 7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde?
The InChIKey is BDIHULBNHVFERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO3.CH2O/c1-8(20)17(2)4-3-10-9(7-17)5-11-12(16(21)22)6-13(19)15(18)14(10)11;1-2/h6H,3-5,7H2,1-2H3,(H,21,22);1H2.
What are the key properties of 7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde?
7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde has a molecular weight of 413.70 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-bromo-3-chloro-7-methyl-5,6,8,9-tetrahydrofluorene-1-carboxylic acid;formaldehyde is sourced from PubChem (CID 157313634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).