carbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol

C16H14Cl4O5 — CID 157455061

IUPACcarbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol
SMILESCC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1.O=C(O)O
InChIInChI=1S/C15H12Cl4O2.CH2O3/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;2-1(3)4/h3-6,20-21H,1-2H3;(H2,2,3,4)
InChIKeyBTGHECRPFXMMCA-UHFFFAOYSA-N
MW428.10 g/mol
LogP6.26
Rot. Bonds2

About carbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol

carbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol (PubChem CID 157455061) has the molecular formula C16H14Cl4O5 and a molecular weight of 428.10 g/mol. Its IUPAC name is carbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol.

Molecular Properties

Compound Namecarbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol
PubChem CID157455061
Molecular FormulaC16H14Cl4O5
Molecular Weight428.10 g/mol
Exact Mass425.96
IUPAC Namecarbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol
SMILESCC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1.O=C(O)O
InChIInChI=1S/C15H12Cl4O2.CH2O3/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;2-1(3)4/h3-6,20-21H,1-2H3;(H2,2,3,4)
InChIKeyBTGHECRPFXMMCA-UHFFFAOYSA-N
XLogP6.26
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.10
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol?
The IUPAC name of carbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol (CID 157455061) is carbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol.
What is the SMILES notation for carbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol?
The canonical SMILES for carbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol is CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1.O=C(O)O.
What is the InChIKey of carbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol?
The InChIKey is BTGHECRPFXMMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl4O2.CH2O3/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8;2-1(3)4/h3-6,20-21H,1-2H3;(H2,2,3,4).
What are the key properties of carbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol?
carbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol has a molecular weight of 428.10 g/mol, XLogP of 6.26, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol is sourced from PubChem (CID 157455061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).