1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene

C31H38Cl2O3 — CID 102176019

IUPAC1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene
SMILESCOc1ccc(-c2cc(OCCC(C)C)c(OCCC(C)C)cc2-c2cc(CCl)ccc2CCl)cc1
InChIInChI=1S/C31H38Cl2O3/c1-21(2)12-14-35-30-17-28(24-8-10-26(34-5)11-9-24)29(18-31(30)36-15-13-22(3)4)27-16-23(19-32)6-7-25(27)20-33/h6-11,16-18,21-22H,12-15,19-20H2,1-5H3
InChIKeyVOHUZWDUGFXABP-UHFFFAOYSA-N
MW529.55 g/mol
LogP9.36
Rot. Bonds13

About 1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene

1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene (PubChem CID 102176019) has the molecular formula C31H38Cl2O3 and a molecular weight of 529.55 g/mol. Its IUPAC name is 1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene.

Molecular Properties

Compound Name1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene
PubChem CID102176019
Molecular FormulaC31H38Cl2O3
Molecular Weight529.55 g/mol
Exact Mass528.22
IUPAC Name1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene
SMILESCOc1ccc(-c2cc(OCCC(C)C)c(OCCC(C)C)cc2-c2cc(CCl)ccc2CCl)cc1
InChIInChI=1S/C31H38Cl2O3/c1-21(2)12-14-35-30-17-28(24-8-10-26(34-5)11-9-24)29(18-31(30)36-15-13-22(3)4)27-16-23(19-32)6-7-25(27)20-33/h6-11,16-18,21-22H,12-15,19-20H2,1-5H3
InChIKeyVOHUZWDUGFXABP-UHFFFAOYSA-N
XLogP9.36
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.55
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene?
The IUPAC name of 1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene (CID 102176019) is 1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene.
What is the SMILES notation for 1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene?
The canonical SMILES for 1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene is COc1ccc(-c2cc(OCCC(C)C)c(OCCC(C)C)cc2-c2cc(CCl)ccc2CCl)cc1.
What is the InChIKey of 1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene?
The InChIKey is VOHUZWDUGFXABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2O3/c1-21(2)12-14-35-30-17-28(24-8-10-26(34-5)11-9-24)29(18-31(30)36-15-13-22(3)4)27-16-23(19-32)6-7-25(27)20-33/h6-11,16-18,21-22H,12-15,19-20H2,1-5H3.
What are the key properties of 1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene?
1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene has a molecular weight of 529.55 g/mol, XLogP of 9.36, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis(chloromethyl)phenyl]-2-(4-methoxyphenyl)-4,5-bis(3-methylbutoxy)benzene is sourced from PubChem (CID 102176019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).