1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine

C47H60ClN5O — CID 158461343

IUPAC1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine
SMILESC#Cc1ccnc(C(C)C)c1.CC(C)c1cc(Cl)ccn1.COc1cccc(C(C)(C)C)c1.Cc1ccnc(C(C)C)c1.[C-]#[N+]c1ccnc(C(C)C)c1
InChIInChI=1S/C11H16O.C10H11N.C9H10N2.C9H13N.C8H10ClN/c1-11(2,3)9-6-5-7-10(8-9)12-4;1-4-9-5-6-11-10(7-9)8(2)3;1-7(2)9-6-8(10-3)4-5-11-9;1-7(2)9-6-8(3)4-5-10-9;1-6(2)8-5-7(9)3-4-10-8/h5-8H,1-4H3;1,5-8H,2-3H3;4-7H,1-2H3;4-7H,1-3H3;3-6H,1-2H3
InChIKeyHFFCMWIAWIVEBT-UHFFFAOYSA-N
MW746.48 g/mol
LogP13.31
Rot. Bonds5

About 1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine

1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine (PubChem CID 158461343) has the molecular formula C47H60ClN5O and a molecular weight of 746.48 g/mol. Its IUPAC name is 1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine.

Molecular Properties

Compound Name1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine
PubChem CID158461343
Molecular FormulaC47H60ClN5O
Molecular Weight746.48 g/mol
Exact Mass745.45
IUPAC Name1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine
SMILESC#Cc1ccnc(C(C)C)c1.CC(C)c1cc(Cl)ccn1.COc1cccc(C(C)(C)C)c1.Cc1ccnc(C(C)C)c1.[C-]#[N+]c1ccnc(C(C)C)c1
InChIInChI=1S/C11H16O.C10H11N.C9H10N2.C9H13N.C8H10ClN/c1-11(2,3)9-6-5-7-10(8-9)12-4;1-4-9-5-6-11-10(7-9)8(2)3;1-7(2)9-6-8(10-3)4-5-11-9;1-7(2)9-6-8(3)4-5-10-9;1-6(2)8-5-7(9)3-4-10-8/h5-8H,1-4H3;1,5-8H,2-3H3;4-7H,1-2H3;4-7H,1-3H3;3-6H,1-2H3
InChIKeyHFFCMWIAWIVEBT-UHFFFAOYSA-N
XLogP13.31
TPSA65.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.48
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine with MolForge

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Related Compounds

1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile
CID 159355168
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene
CID 162237588
1-(2-chloropropan-2-yl)-3-methoxybenzene
CID 67293562
(3-tert-butylphenoxy)-tri(propan-2-yl)silane
CID 164678571
1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile
CID 159996071
1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol
CID 161357626
(3-chlorophenyl)-(4-methyl-2-pyridinyl)methanamine
CID 63839417
2-(3,3-dimethylbutan-2-yl)-4-methylpyridine
CID 170214130
4-(3-methylphenyl)-2-propan-2-ylpyridine
CID 158268221
1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile
CID 158890881
2-chloro-N-[1-(3-methoxyphenyl)ethyl]-4-methylpyridin-3-amine
CID 65483939

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine?
The IUPAC name of 1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine (CID 158461343) is 1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine.
What is the SMILES notation for 1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine?
The canonical SMILES for 1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine is C#Cc1ccnc(C(C)C)c1.CC(C)c1cc(Cl)ccn1.COc1cccc(C(C)(C)C)c1.Cc1ccnc(C(C)C)c1.[C-]#[N+]c1ccnc(C(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine?
The InChIKey is HFFCMWIAWIVEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O.C10H11N.C9H10N2.C9H13N.C8H10ClN/c1-11(2,3)9-6-5-7-10(8-9)12-4;1-4-9-5-6-11-10(7-9)8(2)3;1-7(2)9-6-8(10-3)4-5-11-9;1-7(2)9-6-8(3)4-5-10-9;1-6(2)8-5-7(9)3-4-10-8/h5-8H,1-4H3;1,5-8H,2-3H3;4-7H,1-2H3;4-7H,1-3H3;3-6H,1-2H3.
What are the key properties of 1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine?
1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine has a molecular weight of 746.48 g/mol, XLogP of 13.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methoxybenzene;4-chloro-2-propan-2-ylpyridine;4-ethynyl-2-propan-2-ylpyridine;4-isocyano-2-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine is sourced from PubChem (CID 158461343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).