1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate

C42H39ClO4 — CID 164960010

IUPAC1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate
SMILESCC[C@H](C)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C42H39ClO4/c1-4-29(3)36(26-40(44)46-27-37-34-18-10-8-16-32(34)33-17-9-11-19-35(33)37)41(45)47-42(30-14-6-5-7-15-30,31-24-22-28(2)23-25-31)38-20-12-13-21-39(38)43/h5-25,29,36-37H,4,26-27H2,1-3H3/t29-,36-,42?/m0/s1
InChIKeyBSCVITOTZCEGBU-CWDNOTGFSA-N
MW643.22 g/mol
LogP9.89
Rot. Bonds11

About 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate

1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate (PubChem CID 164960010) has the molecular formula C42H39ClO4 and a molecular weight of 643.22 g/mol. Its IUPAC name is 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate.

Molecular Properties

Compound Name1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate
PubChem CID164960010
Molecular FormulaC42H39ClO4
Molecular Weight643.22 g/mol
Exact Mass642.25
IUPAC Name1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate
SMILESCC[C@H](C)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C42H39ClO4/c1-4-29(3)36(26-40(44)46-27-37-34-18-10-8-16-32(34)33-17-9-11-19-35(33)37)41(45)47-42(30-14-6-5-7-15-30,31-24-22-28(2)23-25-31)38-20-12-13-21-39(38)43/h5-25,29,36-37H,4,26-27H2,1-3H3/t29-,36-,42?/m0/s1
InChIKeyBSCVITOTZCEGBU-CWDNOTGFSA-N
XLogP9.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.22
LogP ≤ 59.89
H-Bond Donors ≤ 50
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] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxypentanoate
CID 59963061
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 51341072
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-3-methylpentanoic acid
CID 149470928
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 168737401
[(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)-4-(dimethylamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 168737538
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopropanoate
CID 21037585
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylbutoxy)butanoate
CID 168737519
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (3R)-3-[[(2S)-2-cyclohexyl-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]acetyl]-methylamino]butanoate
CID 171433718
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] 3-[2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 121336637
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetate
CID 170523615

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate?
The IUPAC name of 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate (CID 164960010) is 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate.
What is the SMILES notation for 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate?
The canonical SMILES for 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate is CC[C@H](C)[C@H](CC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(c1ccccc1)(c1ccc(C)cc1)c1ccccc1Cl.
What is the InChIKey of 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate?
The InChIKey is BSCVITOTZCEGBU-CWDNOTGFSA-N. The full InChI is InChI=1S/C42H39ClO4/c1-4-29(3)36(26-40(44)46-27-37-34-18-10-8-16-32(34)33-17-9-11-19-35(33)37)41(45)47-42(30-14-6-5-7-15-30,31-24-22-28(2)23-25-31)38-20-12-13-21-39(38)43/h5-25,29,36-37H,4,26-27H2,1-3H3/t29-,36-,42?/m0/s1.
What are the key properties of 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate?
1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate has a molecular weight of 643.22 g/mol, XLogP of 9.89, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 4-O-(9H-fluoren-9-ylmethyl) (2S)-2-[(2S)-butan-2-yl]butanedioate is sourced from PubChem (CID 164960010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).