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

C26H26N2O4 — CID 165492389

IUPAC4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
SMILESCCN(CC)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H26N2O4/c1-3-28(4-2)17-13-14-22(25(29)30)24(15-17)27-26(31)32-16-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-15,23H,3-4,16H2,1-2H3,(H,27,31)(H,29,30)
InChIKeySCQVYVBMVPTOAU-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.59
Rot. Bonds7

About 4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid

4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid (PubChem CID 165492389) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
PubChem CID165492389
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
SMILESCCN(CC)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H26N2O4/c1-3-28(4-2)17-13-14-22(25(29)30)24(15-17)27-26(31)32-16-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-15,23H,3-4,16H2,1-2H3,(H,27,31)(H,29,30)
InChIKeySCQVYVBMVPTOAU-UHFFFAOYSA-N
XLogP5.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(methylamino)benzoic acid
CID 142685185
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbenzoic acid
CID 22569039
5-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 10873832
4-(9H-fluoren-9-ylmethoxycarbonylamino)pyridine-3-carboxylic acid
CID 127018509
9H-fluoren-9-ylmethyl N-(2,4,5-trimethylphenyl)carbamate
CID 143777566
acetic acid;9H-fluoren-9-ylmethyl N-(2-phenylphenyl)carbamate
CID 66925363
3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 63404936
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-fluorobenzoic acid
CID 46737340
2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoate
CID 6958000
2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(methylamino)benzoic acid
CID 56923983
2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]benzoic acid
CID 165486133
9H-fluoren-9-ylmethyl N-(5-amino-2-hydroxyphenyl)carbamate
CID 130987687

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid (CID 165492389) is 4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid is CCN(CC)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
The InChIKey is SCQVYVBMVPTOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-3-28(4-2)17-13-14-22(25(29)30)24(15-17)27-26(31)32-16-23-20-11-7-5-9-18(20)19-10-6-8-12-21(19)23/h5-15,23H,3-4,16H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of 4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid?
4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid has a molecular weight of 430.50 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 165492389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).