1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene

C47H71ClO2 — CID 142735067

IUPAC1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene
SMILESCCCCCCCCCCCCCCOc1ccc(C(Cl)c2ccc(OCCCCCCCCCCCCCC)cc2-c2ccccc2)cc1
InChIInChI=1S/C47H71ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-28-38-49-43-34-32-42(33-35-43)47(48)45-37-36-44(40-46(45)41-30-26-25-27-31-41)50-39-29-24-22-20-18-16-14-12-10-8-6-4-2/h25-27,30-37,40,47H,3-24,28-29,38-39H2,1-2H3
InChIKeyTWFDGVPDMRJQLF-UHFFFAOYSA-N
MW703.54 g/mol
LogP15.84
Rot. Bonds31

About 1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene

1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene (PubChem CID 142735067) has the molecular formula C47H71ClO2 and a molecular weight of 703.54 g/mol. Its IUPAC name is 1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene.

Molecular Properties

Compound Name1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene
PubChem CID142735067
Molecular FormulaC47H71ClO2
Molecular Weight703.54 g/mol
Exact Mass702.51
IUPAC Name1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene
SMILESCCCCCCCCCCCCCCOc1ccc(C(Cl)c2ccc(OCCCCCCCCCCCCCC)cc2-c2ccccc2)cc1
InChIInChI=1S/C47H71ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-28-38-49-43-34-32-42(33-35-43)47(48)45-37-36-44(40-46(45)41-30-26-25-27-31-41)50-39-29-24-22-20-18-16-14-12-10-8-6-4-2/h25-27,30-37,40,47H,3-24,28-29,38-39H2,1-2H3
InChIKeyTWFDGVPDMRJQLF-UHFFFAOYSA-N
XLogP15.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.54
LogP ≤ 515.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-decoxy-4-[2-[4-(1-heptoxyethyl)phenyl]phenyl]benzene
CID 139694138
1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139694170
1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139694206
1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139693630
1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139693758
1-pentoxy-4-phenylbenzene
CID 7021155
1-ethoxy-4-[2-[4-(1-pentadecoxyethyl)phenyl]phenyl]benzene
CID 139693962
pentoxybenzene;undecane
CID 174778179
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
1-heptoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene
CID 139693518
1,1'-biphenyl;4-octadecoxyphenol
CID 158943857

Frequently Asked Questions

What is the IUPAC name of 1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene?
The IUPAC name of 1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene (CID 142735067) is 1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene.
What is the SMILES notation for 1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene?
The canonical SMILES for 1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene is CCCCCCCCCCCCCCOc1ccc(C(Cl)c2ccc(OCCCCCCCCCCCCCC)cc2-c2ccccc2)cc1.
What is the InChIKey of 1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene?
The InChIKey is TWFDGVPDMRJQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H71ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-28-38-49-43-34-32-42(33-35-43)47(48)45-37-36-44(40-46(45)41-30-26-25-27-31-41)50-39-29-24-22-20-18-16-14-12-10-8-6-4-2/h25-27,30-37,40,47H,3-24,28-29,38-39H2,1-2H3.
What are the key properties of 1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene?
1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene has a molecular weight of 703.54 g/mol, XLogP of 15.84, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro-(4-tetradecoxyphenyl)methyl]-2-phenyl-4-tetradecoxybenzene is sourced from PubChem (CID 142735067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).