3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid

C22H15Cl2NO4 — CID 63404936

IUPAC3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1c(Cl)cc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H15Cl2NO4/c23-12-9-17(21(26)27)20(19(24)10-12)25-22(28)29-11-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-10,18H,11H2,(H,25,28)(H,26,27)
InChIKeyANRHACHRZNKZHI-UHFFFAOYSA-N
MW428.27 g/mol
LogP6.05
Rot. Bonds4

About 3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid

3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid (PubChem CID 63404936) has the molecular formula C22H15Cl2NO4 and a molecular weight of 428.27 g/mol. Its IUPAC name is 3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
PubChem CID63404936
Molecular FormulaC22H15Cl2NO4
Molecular Weight428.27 g/mol
Exact Mass427.04
IUPAC Name3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1c(Cl)cc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H15Cl2NO4/c23-12-9-17(21(26)27)20(19(24)10-12)25-22(28)29-11-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-10,18H,11H2,(H,25,28)(H,26,27)
InChIKeyANRHACHRZNKZHI-UHFFFAOYSA-N
XLogP6.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.27
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 10873832
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid
CID 22569039
4-(9H-fluoren-9-ylmethoxycarbonylamino)pyridine-3-carboxylic acid
CID 127018509
2-amino-3-chloro-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid
CID 67019869
4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid
CID 142685185
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-iodo-1,2-thiazole-3-carboxylic acid
CID 166000513
3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybenzoic acid
CID 22569049
5-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzenesulfonic acid
CID 87330347
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 165492389
9H-fluoren-9-ylmethyl N-(4-aminophenyl)carbamate
CID 11450338

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid (CID 63404936) is 3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid is O=C(Nc1c(Cl)cc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The InChIKey is ANRHACHRZNKZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2NO4/c23-12-9-17(21(26)27)20(19(24)10-12)25-22(28)29-11-18-15-7-3-1-5-13(15)14-6-2-4-8-16(14)18/h1-10,18H,11H2,(H,25,28)(H,26,27).
What are the key properties of 3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid has a molecular weight of 428.27 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 63404936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).