[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate

C42H38ClNO4 — CID 170523615

IUPAC[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate
SMILESCc1ccc(C(OC(=O)CC2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCCC2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C42H38ClNO4/c1-29-21-23-31(24-22-29)42(30-13-3-2-4-14-30,37-19-9-10-20-38(37)43)48-39(45)27-41(25-11-12-26-41)44-40(46)47-28-36-34-17-7-5-15-32(34)33-16-6-8-18-35(33)36/h2-10,13-24,36H,11-12,25-28H2,1H3,(H,44,46)
InChIKeyHMOGOMMJZWLXLD-UHFFFAOYSA-N
MW656.22 g/mol
LogP9.73
Rot. Bonds9

About [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate

[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate (PubChem CID 170523615) has the molecular formula C42H38ClNO4 and a molecular weight of 656.22 g/mol. Its IUPAC name is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate.

Molecular Properties

Compound Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate
PubChem CID170523615
Molecular FormulaC42H38ClNO4
Molecular Weight656.22 g/mol
Exact Mass655.25
IUPAC Name[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate
SMILESCc1ccc(C(OC(=O)CC2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCCC2)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C42H38ClNO4/c1-29-21-23-31(24-22-29)42(30-13-3-2-4-14-30,37-19-9-10-20-38(37)43)48-39(45)27-41(25-11-12-26-41)44-40(46)47-28-36-34-17-7-5-15-32(34)33-16-6-8-18-35(33)36/h2-10,13-24,36H,11-12,25-28H2,1H3,(H,44,46)
InChIKeyHMOGOMMJZWLXLD-UHFFFAOYSA-N
XLogP9.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.22
LogP ≤ 59.73
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

9H-fluoren-9-ylmethyl (2S,4S)-2-[[1-[2-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-2-oxoethyl]cyclopentyl]carbamoyl]-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 176723898
[(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] (3S)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 168737538
[(2-chlorophenyl)-diphenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 121233561
[(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
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 176765633
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 51341278
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate
CID 59963061
1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate
CID 164960010
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate
CID 168737519
[(2-chlorophenyl)-diphenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 170341958

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate?
The IUPAC name of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate (CID 170523615) is [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate.
What is the SMILES notation for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate?
The canonical SMILES for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate is Cc1ccc(C(OC(=O)CC2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCCC2)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate?
The InChIKey is HMOGOMMJZWLXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38ClNO4/c1-29-21-23-31(24-22-29)42(30-13-3-2-4-14-30,37-19-9-10-20-38(37)43)48-39(45)27-41(25-11-12-26-41)44-40(46)47-28-36-34-17-7-5-15-32(34)33-16-6-8-18-35(33)36/h2-10,13-24,36H,11-12,25-28H2,1H3,(H,44,46).
What are the key properties of [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate?
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate has a molecular weight of 656.22 g/mol, XLogP of 9.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate is sourced from PubChem (CID 170523615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).