1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene

C30H38O3 — CID 126552361

IUPAC1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene
SMILESCCCCC(OCCCOc1ccccc1-c1ccccc1)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C30H38O3/c1-4-6-17-30(33-27-20-18-25(19-21-27)24(3)5-2)32-23-12-22-31-29-16-11-10-15-28(29)26-13-8-7-9-14-26/h7-11,13-16,18-21,24,30H,4-6,12,17,22-23H2,1-3H3
InChIKeyVHBSZGUWCZELJZ-UHFFFAOYSA-N
MW446.63 g/mol
LogP8.25
Rot. Bonds14

About 1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene

1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene (PubChem CID 126552361) has the molecular formula C30H38O3 and a molecular weight of 446.63 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene
PubChem CID126552361
Molecular FormulaC30H38O3
Molecular Weight446.63 g/mol
Exact Mass446.28
IUPAC Name1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene
SMILESCCCCC(OCCCOc1ccccc1-c1ccccc1)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C30H38O3/c1-4-6-17-30(33-27-20-18-25(19-21-27)24(3)5-2)32-23-12-22-31-29-16-11-10-15-28(29)26-13-8-7-9-14-26/h7-11,13-16,18-21,24,30H,4-6,12,17,22-23H2,1-3H3
InChIKeyVHBSZGUWCZELJZ-UHFFFAOYSA-N
XLogP8.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene?
The IUPAC name of 1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene (CID 126552361) is 1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene?
The canonical SMILES for 1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene is CCCCC(OCCCOc1ccccc1-c1ccccc1)Oc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene?
The InChIKey is VHBSZGUWCZELJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O3/c1-4-6-17-30(33-27-20-18-25(19-21-27)24(3)5-2)32-23-12-22-31-29-16-11-10-15-28(29)26-13-8-7-9-14-26/h7-11,13-16,18-21,24,30H,4-6,12,17,22-23H2,1-3H3.
What are the key properties of 1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene?
1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene has a molecular weight of 446.63 g/mol, XLogP of 8.25, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-[3-(2-phenylphenoxy)propoxy]pentoxy]benzene is sourced from PubChem (CID 126552361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).