butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane

C29H38O4 — CID 144517787

IUPACbutan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane
SMILESCC.CC.CCC(C)OC(=O)c1cc(Oc2ccc(C)cc2)cc(Oc2ccc(C)cc2)c1
InChIInChI=1S/C25H26O4.2C2H6/c1-5-19(4)27-25(26)20-14-23(28-21-10-6-17(2)7-11-21)16-24(15-20)29-22-12-8-18(3)9-13-22;2*1-2/h6-16,19H,5H2,1-4H3;2*1-2H3
InChIKeyCHIBCLWAXXOLPN-UHFFFAOYSA-N
MW450.62 g/mol
LogP8.90
Rot. Bonds7

About butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane

butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane (PubChem CID 144517787) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane.

Molecular Properties

Compound Namebutan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane
PubChem CID144517787
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Namebutan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane
SMILESCC.CC.CCC(C)OC(=O)c1cc(Oc2ccc(C)cc2)cc(Oc2ccc(C)cc2)c1
InChIInChI=1S/C25H26O4.2C2H6/c1-5-19(4)27-25(26)20-14-23(28-21-10-6-17(2)7-11-21)16-24(15-20)29-22-12-8-18(3)9-13-22;2*1-2/h6-16,19H,5H2,1-4H3;2*1-2H3
InChIKeyCHIBCLWAXXOLPN-UHFFFAOYSA-N
XLogP8.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

butan-2-yl 4-methylbenzoate;ethane
CID 157040400
butan-2-yl 3-propan-2-yloxybenzoate
CID 82186277
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
methyl 3-hydroxy-5-(4-methylphenoxy)benzoate
CID 142720268
3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid
CID 66969772
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628
butan-2-yl 3-methyl-5-sulfamoylbenzoate
CID 65380816
butan-2-yl 3-(4-acetyloxyphenyl)benzoate
CID 2891518
butan-2-yl 4-pentoxybenzoate
CID 82186273
butan-2-yl 2-(4-methylphenyl)benzoate
CID 139650592
butan-2-yl 3,4-diethoxybenzoate
CID 82186290
butan-2-yl 4-hexoxybenzoate
CID 82186259

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane?
The IUPAC name of butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane (CID 144517787) is butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane.
What is the SMILES notation for butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane?
The canonical SMILES for butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane is CC.CC.CCC(C)OC(=O)c1cc(Oc2ccc(C)cc2)cc(Oc2ccc(C)cc2)c1.
What is the InChIKey of butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane?
The InChIKey is CHIBCLWAXXOLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O4.2C2H6/c1-5-19(4)27-25(26)20-14-23(28-21-10-6-17(2)7-11-21)16-24(15-20)29-22-12-8-18(3)9-13-22;2*1-2/h6-16,19H,5H2,1-4H3;2*1-2H3.
What are the key properties of butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane?
butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane has a molecular weight of 450.62 g/mol, XLogP of 8.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3,5-bis(4-methylphenoxy)benzoate;ethane is sourced from PubChem (CID 144517787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).