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

C22H17NO4 — CID 978386

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H17NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19H,13H2,(H,23,26)(H,24,25)
InChIKeyCNAVPEPPAVHHKN-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.75
Rot. Bonds4

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

2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid (PubChem CID 978386) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
PubChem CID978386
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H17NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19H,13H2,(H,23,26)(H,24,25)
InChIKeyCNAVPEPPAVHHKN-UHFFFAOYSA-N
XLogP4.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid (CID 978386) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid is O=C(Nc1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The InChIKey is CNAVPEPPAVHHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19/h1-12,19H,13H2,(H,23,26)(H,24,25).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid has a molecular weight of 359.38 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 978386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).