bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate

C44H41BrO8 — CID 101117987

IUPACbis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate
SMILESCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(Br)c(C(=O)Oc4ccc(C(=O)Oc5ccc(CCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C44H41BrO8/c1-3-5-7-9-30-11-20-35(21-12-30)50-41(46)32-15-24-37(25-16-32)52-43(48)34-19-28-40(45)39(29-34)44(49)53-38-26-17-33(18-27-38)42(47)51-36-22-13-31(14-23-36)10-8-6-4-2/h11-29H,3-10H2,1-2H3
InChIKeyMWXPGWAVEXNNQK-UHFFFAOYSA-N
MW777.71 g/mol
LogP10.79
Rot. Bonds16

About bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate

bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate (PubChem CID 101117987) has the molecular formula C44H41BrO8 and a molecular weight of 777.71 g/mol. Its IUPAC name is bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate
PubChem CID101117987
Molecular FormulaC44H41BrO8
Molecular Weight777.71 g/mol
Exact Mass776.20
IUPAC Namebis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate
SMILESCCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(Br)c(C(=O)Oc4ccc(C(=O)Oc5ccc(CCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C44H41BrO8/c1-3-5-7-9-30-11-20-35(21-12-30)50-41(46)32-15-24-37(25-16-32)52-43(48)34-19-28-40(45)39(29-34)44(49)53-38-26-17-33(18-27-38)42(47)51-36-22-13-31(14-23-36)10-8-6-4-2/h11-29H,3-10H2,1-2H3
InChIKeyMWXPGWAVEXNNQK-UHFFFAOYSA-N
XLogP10.79
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.71
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[4-(4-decoxyphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate
CID 101117995
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate
CID 100942590
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
CID 611612
(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 71410804
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313

Frequently Asked Questions

What is the IUPAC name of bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate?
The IUPAC name of bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate (CID 101117987) is bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate.
What is the SMILES notation for bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate?
The canonical SMILES for bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate is CCCCCc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(Br)c(C(=O)Oc4ccc(C(=O)Oc5ccc(CCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate?
The InChIKey is MWXPGWAVEXNNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41BrO8/c1-3-5-7-9-30-11-20-35(21-12-30)50-41(46)32-15-24-37(25-16-32)52-43(48)34-19-28-40(45)39(29-34)44(49)53-38-26-17-33(18-27-38)42(47)51-36-22-13-31(14-23-36)10-8-6-4-2/h11-29H,3-10H2,1-2H3.
What are the key properties of bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate?
bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate has a molecular weight of 777.71 g/mol, XLogP of 10.79, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(4-pentylphenoxy)carbonylphenyl] 4-bromobenzene-1,3-dicarboxylate is sourced from PubChem (CID 101117987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).