1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene

C29H41ClO4 — CID 142064979

IUPAC1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene
SMILESCC.CCC(O)(CC)C(=O)O.CO.Cc1ccc(-c2ccc(Cl)cc2)cc1.Cc1ccccc1
InChIInChI=1S/C13H11Cl.C7H8.C6H12O3.C2H6.CH4O/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;1-7-5-3-2-4-6-7;1-3-6(9,4-2)5(7)8;2*1-2/h2-9H,1H3;2-6H,1H3;9H,3-4H2,1-2H3,(H,7,8);1-2H3;2H,1H3
InChIKeyTYFVNPCQULTTLP-UHFFFAOYSA-N
MW489.10 g/mol
LogP7.57
Rot. Bonds4

About 1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene

1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene (PubChem CID 142064979) has the molecular formula C29H41ClO4 and a molecular weight of 489.10 g/mol. Its IUPAC name is 1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene.

Molecular Properties

Compound Name1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene
PubChem CID142064979
Molecular FormulaC29H41ClO4
Molecular Weight489.10 g/mol
Exact Mass488.27
IUPAC Name1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene
SMILESCC.CCC(O)(CC)C(=O)O.CO.Cc1ccc(-c2ccc(Cl)cc2)cc1.Cc1ccccc1
InChIInChI=1S/C13H11Cl.C7H8.C6H12O3.C2H6.CH4O/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;1-7-5-3-2-4-6-7;1-3-6(9,4-2)5(7)8;2*1-2/h2-9H,1H3;2-6H,1H3;9H,3-4H2,1-2H3,(H,7,8);1-2H3;2H,1H3
InChIKeyTYFVNPCQULTTLP-UHFFFAOYSA-N
XLogP7.57
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.10
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-4-methylbenzene;ethane;toluene
CID 159482529
chlorobenzene;propane;toluene
CID 145259761
methanol;propanoic acid;toluene
CID 70424209
2-benzyl-2-hydroxybutanoic acid
CID 22013212
N-[4-[4-[N-(4-chlorophenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenyl]phenyl]-4-methyl-N-phenylaniline
CID 153085376
ethane;1-methyl-4-phenylbenzene;toluene
CID 159803578
ethane;1-methyl-4-phenylbenzene;toluene
CID 157456524
methanol;toluene;2,2,2-trifluoroacetic acid
CID 175547904
1-chloro-4-phenylbenzene;ethanamine
CID 174641678
butan-2-one;methanol;toluene
CID 23136147
azane;2-[[4-(4-chlorophenyl)phenyl]methoxy]-2-phenylbutanoic acid
CID 173433040
ethane;methane;propane;toluene;1,4-xylene
CID 167564675

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene?
The IUPAC name of 1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene (CID 142064979) is 1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene.
What is the SMILES notation for 1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene?
The canonical SMILES for 1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene is CC.CCC(O)(CC)C(=O)O.CO.Cc1ccc(-c2ccc(Cl)cc2)cc1.Cc1ccccc1.
What is the InChIKey of 1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene?
The InChIKey is TYFVNPCQULTTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl.C7H8.C6H12O3.C2H6.CH4O/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;1-7-5-3-2-4-6-7;1-3-6(9,4-2)5(7)8;2*1-2/h2-9H,1H3;2-6H,1H3;9H,3-4H2,1-2H3,(H,7,8);1-2H3;2H,1H3.
What are the key properties of 1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene?
1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene has a molecular weight of 489.10 g/mol, XLogP of 7.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-methylphenyl)benzene;ethane;2-ethyl-2-hydroxybutanoic acid;methanol;toluene is sourced from PubChem (CID 142064979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).