5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid

C22H16BrNO4 — CID 10873832

IUPAC5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H16BrNO4/c23-13-9-10-20(18(11-13)21(25)26)24-22(27)28-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19H,12H2,(H,24,27)(H,25,26)
InChIKeyDJPIQOAAQHUHOB-UHFFFAOYSA-N
MW438.28 g/mol
LogP5.51
Rot. Bonds4

About 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid

5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid (PubChem CID 10873832) has the molecular formula C22H16BrNO4 and a molecular weight of 438.28 g/mol. Its IUPAC name is 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
PubChem CID10873832
Molecular FormulaC22H16BrNO4
Molecular Weight438.28 g/mol
Exact Mass437.03
IUPAC Name5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H16BrNO4/c23-13-9-10-20(18(11-13)21(25)26)24-22(27)28-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19H,12H2,(H,24,27)(H,25,26)
InChIKeyDJPIQOAAQHUHOB-UHFFFAOYSA-N
XLogP5.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.28
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(9H-fluoren-9-ylmethoxycarbonylamino)pyridine-3-carboxylic acid
CID 127018509
4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid
CID 142685185
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid
CID 22569039
2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoate
CID 6958000
3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 63404936
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
5-bromo-2-(carbamoylamino)benzoic acid
CID 54593537
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-fluorobenzoic acid
CID 46737340
4-[(3-chloro-2-hydroxypropyl)amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 168638822
benzyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]carbamate
CID 141445074

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid (CID 10873832) is 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid is O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The InChIKey is DJPIQOAAQHUHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO4/c23-13-9-10-20(18(11-13)21(25)26)24-22(27)28-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19H,12H2,(H,24,27)(H,25,26).
What are the key properties of 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid has a molecular weight of 438.28 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 10873832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).