bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate

C29H32O6 — CID 132521285

IUPACbis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate
SMILESCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCC)cc3)c(C)c2)cc1
InChIInChI=1S/C29H32O6/c1-4-6-18-32-23-9-13-25(14-10-23)34-28(30)22-8-17-27(21(3)20-22)29(31)35-26-15-11-24(12-16-26)33-19-7-5-2/h8-17,20H,4-7,18-19H2,1-3H3
InChIKeyNWEBNQQFYHQGLV-UHFFFAOYSA-N
MW476.57 g/mol
LogP6.79
Rot. Bonds12

About bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate

bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate (PubChem CID 132521285) has the molecular formula C29H32O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate
PubChem CID132521285
Molecular FormulaC29H32O6
Molecular Weight476.57 g/mol
Exact Mass476.22
IUPAC Namebis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate
SMILESCCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCC)cc3)c(C)c2)cc1
InChIInChI=1S/C29H32O6/c1-4-6-18-32-23-9-13-25(14-10-23)34-28(30)22-8-17-27(21(3)20-22)29(31)35-26-15-11-24(12-16-26)33-19-7-5-2/h8-17,20H,4-7,18-19H2,1-3H3
InChIKeyNWEBNQQFYHQGLV-UHFFFAOYSA-N
XLogP6.79
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 4-butoxybenzoate
CID 23011518
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463
(4-butoxyphenyl) 4-formyloxybenzoate
CID 101317505
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
CID 102582607
bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate
CID 102308010

Frequently Asked Questions

What is the IUPAC name of bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate?
The IUPAC name of bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate (CID 132521285) is bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate.
What is the SMILES notation for bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate?
The canonical SMILES for bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate is CCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCC)cc3)c(C)c2)cc1.
What is the InChIKey of bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate?
The InChIKey is NWEBNQQFYHQGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O6/c1-4-6-18-32-23-9-13-25(14-10-23)34-28(30)22-8-17-27(21(3)20-22)29(31)35-26-15-11-24(12-16-26)33-19-7-5-2/h8-17,20H,4-7,18-19H2,1-3H3.
What are the key properties of bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate?
bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate has a molecular weight of 476.57 g/mol, XLogP of 6.79, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 132521285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).