(2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate

C44H51I3O7 — CID 158195068

IUPAC(2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate
SMILESCCc1ccc(C)cc1C.COC(=O)c1ccc(I)cc1C.COC(=O)c1ccc(I)cc1O.Cc1cc(I)ccc1CO.Cc1ccc(CO)c(C)c1
InChIInChI=1S/C10H14.C9H9IO2.C9H12O.C8H7IO3.C8H9IO/c1-4-10-6-5-8(2)7-9(10)3;1-6-5-7(10)3-4-8(6)9(11)12-2;1-7-3-4-9(6-10)8(2)5-7;1-12-8(11)6-3-2-5(9)4-7(6)10;1-6-4-8(9)3-2-7(6)5-10/h5-7H,4H2,1-3H3;3-5H,1-2H3;3-5,10H,6H2,1-2H3;2-4,10H,1H3;2-4,10H,5H2,1H3
InChIKeyGAFXIHASAFYYCO-UHFFFAOYSA-N
MW1072.60 g/mol
LogP10.92
Rot. Bonds5

About (2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate

(2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate (PubChem CID 158195068) has the molecular formula C44H51I3O7 and a molecular weight of 1072.60 g/mol. Its IUPAC name is (2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate.

Molecular Properties

Compound Name(2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate
PubChem CID158195068
Molecular FormulaC44H51I3O7
Molecular Weight1072.60 g/mol
Exact Mass1072.08
IUPAC Name(2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate
SMILESCCc1ccc(C)cc1C.COC(=O)c1ccc(I)cc1C.COC(=O)c1ccc(I)cc1O.Cc1cc(I)ccc1CO.Cc1ccc(CO)c(C)c1
InChIInChI=1S/C10H14.C9H9IO2.C9H12O.C8H7IO3.C8H9IO/c1-4-10-6-5-8(2)7-9(10)3;1-6-5-7(10)3-4-8(6)9(11)12-2;1-7-3-4-9(6-10)8(2)5-7;1-12-8(11)6-3-2-5(9)4-7(6)10;1-6-4-8(9)3-2-7(6)5-10/h5-7H,4H2,1-3H3;3-5H,1-2H3;3-5,10H,6H2,1-2H3;2-4,10H,1H3;2-4,10H,5H2,1H3
InChIKeyGAFXIHASAFYYCO-UHFFFAOYSA-N
XLogP10.92
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001072.60
LogP ≤ 510.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

argon;methyl 2-hydroxy-4-iodobenzoate
CID 159067231
1-ethyl-2,4-dimethylbenzene;propane
CID 143347602
methyl 5-iodo-2-(2-methoxy-2-oxoethyl)benzoate
CID 15373786
methyl 4-hydroxy-2-methyl-5-propanoylbenzoate
CID 13315616
methyl 2-(aminomethyl)-5-iodobenzoate
CID 44828946
amino 2-hydroxy-4-methylbenzoate
CID 174368722
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
methyl 5-fluoro-2-(hydroxymethyl)benzoate
CID 99769873
methyl 2-(2-aminoethyl)-5-iodobenzoate
CID 44828945
(4-methoxycarbonylphenyl) 2,4-dimethylbenzoate
CID 8961318
2-(2,4-dimethylphenyl)-N-[(Z)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]acetamide
CID 136727512
methyl 2-[[2-(2,4-dimethylphenyl)acetyl]amino]benzoate
CID 100583620

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate?
The IUPAC name of (2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate (CID 158195068) is (2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate.
What is the SMILES notation for (2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate?
The canonical SMILES for (2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate is CCc1ccc(C)cc1C.COC(=O)c1ccc(I)cc1C.COC(=O)c1ccc(I)cc1O.Cc1cc(I)ccc1CO.Cc1ccc(CO)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate?
The InChIKey is GAFXIHASAFYYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C9H9IO2.C9H12O.C8H7IO3.C8H9IO/c1-4-10-6-5-8(2)7-9(10)3;1-6-5-7(10)3-4-8(6)9(11)12-2;1-7-3-4-9(6-10)8(2)5-7;1-12-8(11)6-3-2-5(9)4-7(6)10;1-6-4-8(9)3-2-7(6)5-10/h5-7H,4H2,1-3H3;3-5H,1-2H3;3-5,10H,6H2,1-2H3;2-4,10H,1H3;2-4,10H,5H2,1H3.
What are the key properties of (2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate?
(2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate has a molecular weight of 1072.60 g/mol, XLogP of 10.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)methanol;1-ethyl-2,4-dimethylbenzene;(4-iodo-2-methylphenyl)methanol;methyl 2-hydroxy-4-iodobenzoate;methyl 4-iodo-2-methylbenzoate is sourced from PubChem (CID 158195068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).