2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid

C22H16INO4 — CID 56923965

IUPAC2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid
SMILESNc1c(C(=O)O)cc(I)cc1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H16INO4/c23-12-9-17(21(25)26)20(24)18(10-12)22(27)28-11-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-10,19H,11,24H2,(H,25,26)
InChIKeyKDOLBIMSYBZRCH-UHFFFAOYSA-N
MW485.28 g/mol
LogP4.54
Rot. Bonds4

About 2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid

2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid (PubChem CID 56923965) has the molecular formula C22H16INO4 and a molecular weight of 485.28 g/mol. Its IUPAC name is 2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid
PubChem CID56923965
Molecular FormulaC22H16INO4
Molecular Weight485.28 g/mol
Exact Mass485.01
IUPAC Name2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid
SMILESNc1c(C(=O)O)cc(I)cc1C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H16INO4/c23-12-9-17(21(25)26)20(24)18(10-12)22(27)28-11-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-10,19H,11,24H2,(H,25,26)
InChIKeyKDOLBIMSYBZRCH-UHFFFAOYSA-N
XLogP4.54
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.28
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-4,5-dimethoxybenzoic acid
CID 56923969
2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(methylamino)benzoic acid
CID 56923983
6-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)pyridine-3-carboxylic acid
CID 141092800
2-[3-amino-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-methyl-2-oxo-1-pyridinyl]acetic acid
CID 121493856
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl carbamate;hydrochloride
CID 66959107
9H-fluoren-9-ylmethyl carbonofluoridate
CID 10131014
9H-fluoren-9-ylmethyl N-iodocarbamate
CID 118176347
9H-fluoren-9-ylmethyl 2-hydroxyacetate;molecular iodine
CID 90763939
3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 63404936
9H-fluoren-9-ylmethyl carbonochloridate;hydrochloride
CID 87161132
9H-fluoren-9-ylmethyl 2-aminoacetate
CID 5185129

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid?
The IUPAC name of 2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid (CID 56923965) is 2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid.
What is the SMILES notation for 2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid?
The canonical SMILES for 2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid is Nc1c(C(=O)O)cc(I)cc1C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid?
The InChIKey is KDOLBIMSYBZRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16INO4/c23-12-9-17(21(25)26)20(24)18(10-12)22(27)28-11-19-15-7-3-1-5-13(15)14-6-2-4-8-16(14)19/h1-10,19H,11,24H2,(H,25,26).
What are the key properties of 2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid?
2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid has a molecular weight of 485.28 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-5-iodobenzoic acid is sourced from PubChem (CID 56923965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).