1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine

C62H86Cl2N4O2 — CID 159309481

IUPAC1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine
SMILESCC(C)(C)c1ccc2c(c1)NC(=O)C2.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.COc1cc(Cl)c(C)cc1C(C)(C)C.Cc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C12H17ClO.C12H15NO.C11H15Cl.3C9H13N/c1-8-6-9(12(2,3)4)11(14-5)7-10(8)13;1-12(2,3)9-5-4-8-6-11(14)13-10(8)7-9;1-8-5-6-9(12)7-10(8)11(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8/h6-7H,1-5H3;4-5,7H,6H2,1-3H3,(H,13,14);5-7H,1-4H3;3*4-7H,1-3H3
InChIKeyLCIUVYCGWSJXOW-UHFFFAOYSA-N
MW990.30 g/mol
LogP17.52
Rot. Bonds1

About 1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine

1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine (PubChem CID 159309481) has the molecular formula C62H86Cl2N4O2 and a molecular weight of 990.30 g/mol. Its IUPAC name is 1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine.

Molecular Properties

Compound Name1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine
PubChem CID159309481
Molecular FormulaC62H86Cl2N4O2
Molecular Weight990.30 g/mol
Exact Mass988.61
IUPAC Name1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine
SMILESCC(C)(C)c1ccc2c(c1)NC(=O)C2.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.COc1cc(Cl)c(C)cc1C(C)(C)C.Cc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C12H17ClO.C12H15NO.C11H15Cl.3C9H13N/c1-8-6-9(12(2,3)4)11(14-5)7-10(8)13;1-12(2,3)9-5-4-8-6-11(14)13-10(8)7-9;1-8-5-6-9(12)7-10(8)11(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8/h6-7H,1-5H3;4-5,7H,6H2,1-3H3,(H,13,14);5-7H,1-4H3;3*4-7H,1-3H3
InChIKeyLCIUVYCGWSJXOW-UHFFFAOYSA-N
XLogP17.52
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.30
LogP ≤ 517.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine?
The IUPAC name of 1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine (CID 159309481) is 1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine.
What is the SMILES notation for 1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine?
The canonical SMILES for 1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine is CC(C)(C)c1ccc2c(c1)NC(=O)C2.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.COc1cc(Cl)c(C)cc1C(C)(C)C.Cc1ccc(Cl)cc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine?
The InChIKey is LCIUVYCGWSJXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO.C12H15NO.C11H15Cl.3C9H13N/c1-8-6-9(12(2,3)4)11(14-5)7-10(8)13;1-12(2,3)9-5-4-8-6-11(14)13-10(8)7-9;1-8-5-6-9(12)7-10(8)11(2,3)4;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8/h6-7H,1-5H3;4-5,7H,6H2,1-3H3,(H,13,14);5-7H,1-4H3;3*4-7H,1-3H3.
What are the key properties of 1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine?
1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine has a molecular weight of 990.30 g/mol, XLogP of 17.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chloro-2-methoxy-5-methylbenzene;2-tert-butyl-4-chloro-1-methylbenzene;6-tert-butyl-1,3-dihydroindol-2-one;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine is sourced from PubChem (CID 159309481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).