1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane

C53H83ClO7 — CID 158416157

IUPAC1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane
SMILESC.CCC(=O)CCC(=O)OC(C)(C)C.CCC(C)(C)C.CCCCC(C)(C)C.Cc1ccc(C(OC(=O)CCC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C28H29ClO4.C10H18O3.C8H18.C6H14.CH4/c1-20-14-16-22(17-15-20)28(21-10-6-5-7-11-21,23-12-8-9-13-24(23)29)33-26(31)19-18-25(30)32-27(2,3)4;1-5-8(11)6-7-9(12)13-10(2,3)4;1-5-6-7-8(2,3)4;1-5-6(2,3)4;/h5-17H,18-19H2,1-4H3;5-7H2,1-4H3;5-7H2,1-4H3;5H2,1-4H3;1H4
InChIKeyGZXNUFLQISPRKV-UHFFFAOYSA-N
MW867.69 g/mol
LogP14.99
Rot. Bonds13

About 1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane

1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane (PubChem CID 158416157) has the molecular formula C53H83ClO7 and a molecular weight of 867.69 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane
PubChem CID158416157
Molecular FormulaC53H83ClO7
Molecular Weight867.69 g/mol
Exact Mass866.58
IUPAC Name1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane
SMILESC.CCC(=O)CCC(=O)OC(C)(C)C.CCC(C)(C)C.CCCCC(C)(C)C.Cc1ccc(C(OC(=O)CCC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1
InChIInChI=1S/C28H29ClO4.C10H18O3.C8H18.C6H14.CH4/c1-20-14-16-22(17-15-20)28(21-10-6-5-7-11-21,23-12-8-9-13-24(23)29)33-26(31)19-18-25(30)32-27(2,3)4;1-5-8(11)6-7-9(12)13-10(2,3)4;1-5-6-7-8(2,3)4;1-5-6(2,3)4;/h5-17H,18-19H2,1-4H3;5-7H2,1-4H3;5-7H2,1-4H3;5H2,1-4H3;1H4
InChIKeyGZXNUFLQISPRKV-UHFFFAOYSA-N
XLogP14.99
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.69
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane)
CID 159383761
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate
CID 59409015
5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate
CID 51341083
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane
CID 162076373
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopropanoate
CID 21037585
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-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 168737401
tert-butyl (3S)-3-amino-4-[[(2R)-1-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethoxy]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-4-oxobutanoate
CID 153492232
[(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate
CID 57465007
21-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxohenicosanedioate
CID 158822158
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2R)-2-amino-3-[(2-chlorophenyl)-diphenylmethyl]sulfanylpropanoate
CID 51341078
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 51341072

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane?
The IUPAC name of 1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane (CID 158416157) is 1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane?
The canonical SMILES for 1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane is C.CCC(=O)CCC(=O)OC(C)(C)C.CCC(C)(C)C.CCCCC(C)(C)C.Cc1ccc(C(OC(=O)CCC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2Cl)cc1.
What is the InChIKey of 1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane?
The InChIKey is GZXNUFLQISPRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClO4.C10H18O3.C8H18.C6H14.CH4/c1-20-14-16-22(17-15-20)28(21-10-6-5-7-11-21,23-12-8-9-13-24(23)29)33-26(31)19-18-25(30)32-27(2,3)4;1-5-8(11)6-7-9(12)13-10(2,3)4;1-5-6-7-8(2,3)4;1-5-6(2,3)4;/h5-17H,18-19H2,1-4H3;5-7H2,1-4H3;5-7H2,1-4H3;5H2,1-4H3;1H4.
What are the key properties of 1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane?
1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane has a molecular weight of 867.69 g/mol, XLogP of 14.99, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane is sourced from PubChem (CID 158416157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).