1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene

C37H43ClO3 — CID 146799719

IUPAC1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene
SMILESCC(C)(C)c1ccc(OCc2ccccc2)c(COCc2cc(OCc3ccccc3)c(CCl)cc2C(C)(C)C)c1
InChIInChI=1S/C37H43ClO3/c1-36(2,3)32-17-18-34(40-23-27-13-9-7-10-14-27)31(19-32)26-39-25-30-21-35(41-24-28-15-11-8-12-16-28)29(22-38)20-33(30)37(4,5)6/h7-21H,22-26H2,1-6H3
InChIKeyRXQSOLFGTMPAPR-UHFFFAOYSA-N
MW571.20 g/mol
LogP9.90
Rot. Bonds11

About 1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene

1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene (PubChem CID 146799719) has the molecular formula C37H43ClO3 and a molecular weight of 571.20 g/mol. Its IUPAC name is 1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene
PubChem CID146799719
Molecular FormulaC37H43ClO3
Molecular Weight571.20 g/mol
Exact Mass570.29
IUPAC Name1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene
SMILESCC(C)(C)c1ccc(OCc2ccccc2)c(COCc2cc(OCc3ccccc3)c(CCl)cc2C(C)(C)C)c1
InChIInChI=1S/C37H43ClO3/c1-36(2,3)32-17-18-34(40-23-27-13-9-7-10-14-27)31(19-32)26-39-25-30-21-35(41-24-28-15-11-8-12-16-28)29(22-38)20-33(30)37(4,5)6/h7-21H,22-26H2,1-6H3
InChIKeyRXQSOLFGTMPAPR-UHFFFAOYSA-N
XLogP9.90
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.20
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropan-1-ol
CID 59544164
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
4-tert-butyl-2-phenylmethoxyphenol
CID 18795860
4-tert-butyl-1,2-bis[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]benzene
CID 139335896
1-tert-butyl-2-phenylmethoxybenzene;formaldehyde
CID 174659745
4-bromo-1-tert-butyl-2-phenylmethoxybenzene
CID 90310776
1-tert-butyl-4-[(2-ethylphenoxy)methyl]benzene
CID 60627116
1-(5-tert-butyl-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 170894728
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-phenylacetohydrazide
CID 17356745
1-(2,2-dimethylpropyl)-2-phenylmethoxybenzene
CID 59836559
1-bromo-4-(chloromethyl)-2-fluoro-5-phenylmethoxybenzene
CID 155588527
2-(3-chloro-4-phenylmethoxyphenyl)propan-2-amine
CID 117441509

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene?
The IUPAC name of 1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene (CID 146799719) is 1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene.
What is the SMILES notation for 1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene?
The canonical SMILES for 1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene is CC(C)(C)c1ccc(OCc2ccccc2)c(COCc2cc(OCc3ccccc3)c(CCl)cc2C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene?
The InChIKey is RXQSOLFGTMPAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClO3/c1-36(2,3)32-17-18-34(40-23-27-13-9-7-10-14-27)31(19-32)26-39-25-30-21-35(41-24-28-15-11-8-12-16-28)29(22-38)20-33(30)37(4,5)6/h7-21H,22-26H2,1-6H3.
What are the key properties of 1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene?
1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene has a molecular weight of 571.20 g/mol, XLogP of 9.90, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(5-tert-butyl-2-phenylmethoxyphenyl)methoxymethyl]-5-(chloromethyl)-4-phenylmethoxybenzene is sourced from PubChem (CID 146799719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).