(10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate

C111H131Br3Cl2O14 — CID 159617498

IUPAC(10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1ccc(Br)cc1.CCC(C)(C)C(=O)OCc1ccc(C)cc1.CCC(C)(C)C(=O)OCc1ccc(Cl)cc1.CCC(C)(C)C(=O)OCc1cccc2c(Br)cccc12.CCC(C)(C)C(=O)OCc1cccc2c(C)cccc12.CCC(C)(C)C(=O)OCc1cccc2c(Cl)cccc12.CCC(C)C(=O)Oc1c2ccccc2c(Br)c2ccccc12
InChIInChI=1S/C19H17BrO2.C18H22O2.C17H19BrO2.C17H19ClO2.C14H20O2.C13H17BrO2.C13H17ClO2/c1-3-12(2)19(21)22-18-15-10-6-4-8-13(15)17(20)14-9-5-7-11-16(14)18;1-5-18(3,4)17(19)20-12-14-9-7-10-15-13(2)8-6-11-16(14)15;2*1-4-17(2,3)16(19)20-11-12-7-5-9-14-13(12)8-6-10-15(14)18;1-5-14(3,4)13(15)16-10-12-8-6-11(2)7-9-12;2*1-4-13(2,3)12(15)16-9-10-5-7-11(14)8-6-10/h4-12H,3H2,1-2H3;6-11H,5,12H2,1-4H3;2*5-10H,4,11H2,1-3H3;6-9H,5,10H2,1-4H3;2*5-8H,4,9H2,1-3H3
InChIKeyMNLSPKMDWNFRFR-UHFFFAOYSA-N
MW1999.87 g/mol
LogP31.61
Rot. Bonds27

About (10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate

(10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate (PubChem CID 159617498) has the molecular formula C111H131Br3Cl2O14 and a molecular weight of 1999.87 g/mol. Its IUPAC name is (10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate
PubChem CID159617498
Molecular FormulaC111H131Br3Cl2O14
Molecular Weight1999.87 g/mol
Exact Mass1994.65
IUPAC Name(10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1ccc(Br)cc1.CCC(C)(C)C(=O)OCc1ccc(C)cc1.CCC(C)(C)C(=O)OCc1ccc(Cl)cc1.CCC(C)(C)C(=O)OCc1cccc2c(Br)cccc12.CCC(C)(C)C(=O)OCc1cccc2c(C)cccc12.CCC(C)(C)C(=O)OCc1cccc2c(Cl)cccc12.CCC(C)C(=O)Oc1c2ccccc2c(Br)c2ccccc12
InChIInChI=1S/C19H17BrO2.C18H22O2.C17H19BrO2.C17H19ClO2.C14H20O2.C13H17BrO2.C13H17ClO2/c1-3-12(2)19(21)22-18-15-10-6-4-8-13(15)17(20)14-9-5-7-11-16(14)18;1-5-18(3,4)17(19)20-12-14-9-7-10-15-13(2)8-6-11-16(14)15;2*1-4-17(2,3)16(19)20-11-12-7-5-9-14-13(12)8-6-10-15(14)18;1-5-14(3,4)13(15)16-10-12-8-6-11(2)7-9-12;2*1-4-13(2,3)12(15)16-9-10-5-7-11(14)8-6-10/h4-12H,3H2,1-2H3;6-11H,5,12H2,1-4H3;2*5-10H,4,11H2,1-3H3;6-9H,5,10H2,1-4H3;2*5-8H,4,9H2,1-3H3
InChIKeyMNLSPKMDWNFRFR-UHFFFAOYSA-N
XLogP31.61
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001999.87
LogP ≤ 531.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate (CID 159617498) is (10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCc1ccc(Br)cc1.CCC(C)(C)C(=O)OCc1ccc(C)cc1.CCC(C)(C)C(=O)OCc1ccc(Cl)cc1.CCC(C)(C)C(=O)OCc1cccc2c(Br)cccc12.CCC(C)(C)C(=O)OCc1cccc2c(C)cccc12.CCC(C)(C)C(=O)OCc1cccc2c(Cl)cccc12.CCC(C)C(=O)Oc1c2ccccc2c(Br)c2ccccc12.
What is the InChIKey of (10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate?
The InChIKey is MNLSPKMDWNFRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO2.C18H22O2.C17H19BrO2.C17H19ClO2.C14H20O2.C13H17BrO2.C13H17ClO2/c1-3-12(2)19(21)22-18-15-10-6-4-8-13(15)17(20)14-9-5-7-11-16(14)18;1-5-18(3,4)17(19)20-12-14-9-7-10-15-13(2)8-6-11-16(14)15;2*1-4-17(2,3)16(19)20-11-12-7-5-9-14-13(12)8-6-10-15(14)18;1-5-14(3,4)13(15)16-10-12-8-6-11(2)7-9-12;2*1-4-13(2,3)12(15)16-9-10-5-7-11(14)8-6-10/h4-12H,3H2,1-2H3;6-11H,5,12H2,1-4H3;2*5-10H,4,11H2,1-3H3;6-9H,5,10H2,1-4H3;2*5-8H,4,9H2,1-3H3.
What are the key properties of (10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate?
(10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate has a molecular weight of 1999.87 g/mol, XLogP of 31.61, 27 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (10-bromoanthracen-9-yl) 2-methylbutanoate;(5-bromonaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-bromophenyl)methyl 2,2-dimethylbutanoate;(5-chloronaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-chlorophenyl)methyl 2,2-dimethylbutanoate;(5-methylnaphthalen-1-yl)methyl 2,2-dimethylbutanoate;(4-methylphenyl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159617498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).