1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene

C39H56O2 — CID 139693758

IUPAC1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
SMILESCCCCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OCCCC)cc2)cc1
InChIInChI=1S/C39H56O2/c1-4-6-8-9-10-11-12-13-14-15-16-17-20-32-41-37-29-27-36(28-30-37)39-22-19-18-21-38(39)35-25-23-34(24-26-35)33(3)40-31-7-5-2/h18-19,21-30,33H,4-17,20,31-32H2,1-3H3
InChIKeyXSMRZYMQZUAYHW-UHFFFAOYSA-N
MW556.88 g/mol
LogP12.37
Rot. Bonds22

About 1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene

1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene (PubChem CID 139693758) has the molecular formula C39H56O2 and a molecular weight of 556.88 g/mol. Its IUPAC name is 1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
PubChem CID139693758
Molecular FormulaC39H56O2
Molecular Weight556.88 g/mol
Exact Mass556.43
IUPAC Name1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
SMILESCCCCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OCCCC)cc2)cc1
InChIInChI=1S/C39H56O2/c1-4-6-8-9-10-11-12-13-14-15-16-17-20-32-41-37-29-27-36(28-30-37)39-22-19-18-21-38(39)35-25-23-34(24-26-35)33(3)40-31-7-5-2/h18-19,21-30,33H,4-17,20,31-32H2,1-3H3
InChIKeyXSMRZYMQZUAYHW-UHFFFAOYSA-N
XLogP12.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.88
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tridecoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139694206
1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139694170
1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139693630
1-decoxy-4-[2-[4-(1-heptoxyethyl)phenyl]phenyl]benzene
CID 139694138
1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene
CID 139693754
1-ethoxy-4-[2-[4-(1-pentadecoxyethyl)phenyl]phenyl]benzene
CID 139693962
1-(1-hexoxyethyl)-4-[2-(4-methoxyphenyl)phenyl]benzene
CID 139694055
1-methoxy-4-[2-[4-(1-octoxyethyl)phenyl]phenyl]benzene
CID 139693544
1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
CID 139693626
1-octoxy-4-[4-(1-tetradecoxyethyl)phenyl]benzene
CID 139693484
1-decoxy-4-[4-(1-hexoxyethyl)phenyl]benzene
CID 139693575
1-(1-dodecoxyethyl)-4-(4-undecoxyphenyl)benzene
CID 139693522

Frequently Asked Questions

What is the IUPAC name of 1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene?
The IUPAC name of 1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene (CID 139693758) is 1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene.
What is the SMILES notation for 1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene?
The canonical SMILES for 1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene is CCCCCCCCCCCCCCCOc1ccc(-c2ccccc2-c2ccc(C(C)OCCCC)cc2)cc1.
What is the InChIKey of 1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene?
The InChIKey is XSMRZYMQZUAYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O2/c1-4-6-8-9-10-11-12-13-14-15-16-17-20-32-41-37-29-27-36(28-30-37)39-22-19-18-21-38(39)35-25-23-34(24-26-35)33(3)40-31-7-5-2/h18-19,21-30,33H,4-17,20,31-32H2,1-3H3.
What are the key properties of 1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene?
1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene has a molecular weight of 556.88 g/mol, XLogP of 12.37, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene is sourced from PubChem (CID 139693758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).