methane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen

C24H34Cl2O7 — CID 158612185

IUPACmethane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen
SMILESC.COC(=O)c1cc(Cl)c(C)c(OC(C)C)c1.COC(=O)c1cc(Cl)c(O)c(OC(C)C)c1.[H][H]
InChIInChI=1S/C12H15ClO3.C11H13ClO4.CH4.H2/c1-7(2)16-11-6-9(12(14)15-4)5-10(13)8(11)3;1-6(2)16-9-5-7(11(14)15-3)4-8(12)10(9)13;;/h5-7H,1-4H3;4-6,13H,1-3H3;1H4;1H
InChIKeyHWYVVUMHVBLTJG-UHFFFAOYSA-N
MW505.44 g/mol
LogP6.72
Rot. Bonds6

About methane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen

methane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen (PubChem CID 158612185) has the molecular formula C24H34Cl2O7 and a molecular weight of 505.44 g/mol. Its IUPAC name is methane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen.

Molecular Properties

Compound Namemethane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen
PubChem CID158612185
Molecular FormulaC24H34Cl2O7
Molecular Weight505.44 g/mol
Exact Mass504.17
IUPAC Namemethane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen
SMILESC.COC(=O)c1cc(Cl)c(C)c(OC(C)C)c1.COC(=O)c1cc(Cl)c(O)c(OC(C)C)c1.[H][H]
InChIInChI=1S/C12H15ClO3.C11H13ClO4.CH4.H2/c1-7(2)16-11-6-9(12(14)15-4)5-10(13)8(11)3;1-6(2)16-9-5-7(11(14)15-3)4-8(12)10(9)13;;/h5-7H,1-4H3;4-6,13H,1-3H3;1H4;1H
InChIKeyHWYVVUMHVBLTJG-UHFFFAOYSA-N
XLogP6.72
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 83953268
methyl 3-chloro-5-hydroxy-4-methylbenzoate
CID 10241910
4-[(3-chloro-4-methyl-5-propan-2-yloxybenzoyl)amino]-2-hydroxybenzoic acid
CID 67977754
methyl 4-methyl-3-propan-2-yloxybenzoate
CID 23157412
methyl 3,4-dichloro-5-(difluoromethoxy)benzoate
CID 121228221
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
methyl 2-chloro-3-methyl-4-propan-2-yloxybenzoate
CID 164895514
1-[3-chloro-5-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006356
methyl 5,7-dimethoxy-4-propan-2-yloxynaphthalene-2-carboxylate
CID 10040709
3-chloro-4-methoxy-5-propan-2-yloxybenzamide
CID 152687907
methyl 3-chloro-5-ethoxy-4-(2-methylpropoxy)benzoate
CID 83952664
methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate
CID 69333181

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen?
The IUPAC name of methane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen (CID 158612185) is methane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen.
What is the SMILES notation for methane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen?
The canonical SMILES for methane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen is C.COC(=O)c1cc(Cl)c(C)c(OC(C)C)c1.COC(=O)c1cc(Cl)c(O)c(OC(C)C)c1.[H][H].
What is the InChIKey of methane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen?
The InChIKey is HWYVVUMHVBLTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3.C11H13ClO4.CH4.H2/c1-7(2)16-11-6-9(12(14)15-4)5-10(13)8(11)3;1-6(2)16-9-5-7(11(14)15-3)4-8(12)10(9)13;;/h5-7H,1-4H3;4-6,13H,1-3H3;1H4;1H.
What are the key properties of methane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen?
methane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen has a molecular weight of 505.44 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-chloro-4-hydroxy-5-propan-2-yloxybenzoate;methyl 3-chloro-4-methyl-5-propan-2-yloxybenzoate;molecular hydrogen is sourced from PubChem (CID 158612185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).