[(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate

C36H28ClNO4 — CID 121233561

IUPAC[(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
SMILESO=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C36H28ClNO4/c37-33-22-12-11-21-32(33)36(25-13-3-1-4-14-25,26-15-5-2-6-16-26)42-34(39)23-38-35(40)41-24-31-29-19-9-7-17-27(29)28-18-8-10-20-30(28)31/h1-22,31H,23-24H2,(H,38,40)
InChIKeyRUMJBOQZWDGYKD-UHFFFAOYSA-N
MW574.08 g/mol
LogP7.71
Rot. Bonds8

About [(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate

[(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate (PubChem CID 121233561) has the molecular formula C36H28ClNO4 and a molecular weight of 574.08 g/mol. Its IUPAC name is [(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name[(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
PubChem CID121233561
Molecular FormulaC36H28ClNO4
Molecular Weight574.08 g/mol
Exact Mass573.17
IUPAC Name[(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
SMILESO=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C36H28ClNO4/c37-33-22-12-11-21-32(33)36(25-13-3-1-4-14-25,26-15-5-2-6-16-26)42-34(39)23-38-35(40)41-24-31-29-19-9-7-17-27(29)28-18-8-10-20-30(28)31/h1-22,31H,23-24H2,(H,38,40)
InChIKeyRUMJBOQZWDGYKD-UHFFFAOYSA-N
XLogP7.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.08
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 51341072
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 168737401
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 121336637
[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 170341958
[(2-chlorophenyl)-diphenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-piperidin-1-ylbutanoate
CID 170161933
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate
CID 170523615
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 168737538
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 176765633
[(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 102507999
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
[(2-chlorophenyl)-diphenylmethyl] (3S)-4-(4-tert-butylpiperidin-1-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 175256760
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341278

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
The IUPAC name of [(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate (CID 121233561) is [(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate.
What is the SMILES notation for [(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
The canonical SMILES for [(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate is O=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl.
What is the InChIKey of [(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
The InChIKey is RUMJBOQZWDGYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28ClNO4/c37-33-22-12-11-21-32(33)36(25-13-3-1-4-14-25,26-15-5-2-6-16-26)42-34(39)23-38-35(40)41-24-31-29-19-9-7-17-27(29)28-18-8-10-20-30(28)31/h1-22,31H,23-24H2,(H,38,40).
What are the key properties of [(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
[(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate has a molecular weight of 574.08 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate is sourced from PubChem (CID 121233561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).