2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol

C27H26Cl4O4 — CID 174431757

IUPAC2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol
SMILESCCc1cccc(O)c1Cl.Cc1cccc(O)c1Cl.Oc1ccc(Cl)cc1.Oc1ccccc1Cl
InChIInChI=1S/C8H9ClO.C7H7ClO.2C6H5ClO/c1-2-6-4-3-5-7(10)8(6)9;1-5-3-2-4-6(9)7(5)8;7-5-1-3-6(8)4-2-5;7-5-3-1-2-4-6(5)8/h3-5,10H,2H2,1H3;2-4,9H,1H3;2*1-4,8H
InChIKeyLXFKWZSKNANISV-UHFFFAOYSA-N
MW556.31 g/mol
LogP9.05
Rot. Bonds1

About 2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol

2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol (PubChem CID 174431757) has the molecular formula C27H26Cl4O4 and a molecular weight of 556.31 g/mol. Its IUPAC name is 2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol.

Molecular Properties

Compound Name2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol
PubChem CID174431757
Molecular FormulaC27H26Cl4O4
Molecular Weight556.31 g/mol
Exact Mass554.06
IUPAC Name2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol
SMILESCCc1cccc(O)c1Cl.Cc1cccc(O)c1Cl.Oc1ccc(Cl)cc1.Oc1ccccc1Cl
InChIInChI=1S/C8H9ClO.C7H7ClO.2C6H5ClO/c1-2-6-4-3-5-7(10)8(6)9;1-5-3-2-4-6(9)7(5)8;7-5-1-3-6(8)4-2-5;7-5-3-1-2-4-6(5)8/h3-5,10H,2H2,1H3;2-4,9H,1H3;2*1-4,8H
InChIKeyLXFKWZSKNANISV-UHFFFAOYSA-N
XLogP9.05
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.31
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-3-methylphenol;ethane
CID 171645221
1-ethyl-2-methylbenzene;4-(4-hydroxyphenyl)phenol
CID 174751633
1-ethyl-2-methylbenzene;phenol
CID 161311856
2-chloro-1-methyl-3-propylbenzene;formaldehyde
CID 177230855
3-ethylbenzene-1,2-diol;3-methylbenzene-1,2-diol
CID 158712110
1,2-dichlorobenzene;2-methylphenol
CID 159780398
3-chloro-2-octylphenol;2-chlorophenol
CID 90156900
4-chlorophenol;methoxymethane
CID 23617160
bis(2-chlorophenol);tungsten
CID 88625581
benzene-1,4-diol;bis(1,2-xylene)
CID 175366536
1-(2-chloro-3-methylphenyl)propan-2-one
CID 67126230
1-(2-chlorophenyl)-N-(2-ethyl-6-methylphenyl)methanesulfonamide
CID 17257579

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol?
The IUPAC name of 2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol (CID 174431757) is 2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol.
What is the SMILES notation for 2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol?
The canonical SMILES for 2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol is CCc1cccc(O)c1Cl.Cc1cccc(O)c1Cl.Oc1ccc(Cl)cc1.Oc1ccccc1Cl.
What is the InChIKey of 2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol?
The InChIKey is LXFKWZSKNANISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO.C7H7ClO.2C6H5ClO/c1-2-6-4-3-5-7(10)8(6)9;1-5-3-2-4-6(9)7(5)8;7-5-1-3-6(8)4-2-5;7-5-3-1-2-4-6(5)8/h3-5,10H,2H2,1H3;2-4,9H,1H3;2*1-4,8H.
What are the key properties of 2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol?
2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol has a molecular weight of 556.31 g/mol, XLogP of 9.05, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethylphenol;2-chloro-3-methylphenol;2-chlorophenol;4-chlorophenol is sourced from PubChem (CID 174431757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).