butyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate

C38H42O5 — CID 67801514

IUPACbutyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate
SMILESCCCCOC(=O)c1ccc(Cc2ccccc2COCc2ccccc2Cc2ccc(C(=O)OCCCC)cc2)cc1
InChIInChI=1S/C38H42O5/c1-3-5-23-42-37(39)31-19-15-29(16-20-31)25-33-11-7-9-13-35(33)27-41-28-36-14-10-8-12-34(36)26-30-17-21-32(22-18-30)38(40)43-24-6-4-2/h7-22H,3-6,23-28H2,1-2H3
InChIKeyDZISRWUITLSVSC-UHFFFAOYSA-N
MW578.75 g/mol
LogP8.50
Rot. Bonds16

About butyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate

butyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate (PubChem CID 67801514) has the molecular formula C38H42O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is butyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate
PubChem CID67801514
Molecular FormulaC38H42O5
Molecular Weight578.75 g/mol
Exact Mass578.30
IUPAC Namebutyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate
SMILESCCCCOC(=O)c1ccc(Cc2ccccc2COCc2ccccc2Cc2ccc(C(=O)OCCCC)cc2)cc1
InChIInChI=1S/C38H42O5/c1-3-5-23-42-37(39)31-19-15-29(16-20-31)25-33-11-7-9-13-35(33)27-41-28-36-14-10-8-12-34(36)26-30-17-21-32(22-18-30)38(40)43-24-6-4-2/h7-22H,3-6,23-28H2,1-2H3
InChIKeyDZISRWUITLSVSC-UHFFFAOYSA-N
XLogP8.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate with MolForge

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Related Compounds

(111C)butyl benzoate
CID 11994383
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(hydroxymethyl)benzoate
CID 54464600
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl 2-[(4-hydroxybenzoyl)oxymethyl]benzoate
CID 11681436
hexadecyl 4-butylbenzoate
CID 530539
butyl 4-(2-oxoethyl)benzoate
CID 89220146
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate?
The IUPAC name of butyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate (CID 67801514) is butyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate.
What is the SMILES notation for butyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate?
The canonical SMILES for butyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate is CCCCOC(=O)c1ccc(Cc2ccccc2COCc2ccccc2Cc2ccc(C(=O)OCCCC)cc2)cc1.
What is the InChIKey of butyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate?
The InChIKey is DZISRWUITLSVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42O5/c1-3-5-23-42-37(39)31-19-15-29(16-20-31)25-33-11-7-9-13-35(33)27-41-28-36-14-10-8-12-34(36)26-30-17-21-32(22-18-30)38(40)43-24-6-4-2/h7-22H,3-6,23-28H2,1-2H3.
What are the key properties of butyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate?
butyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate has a molecular weight of 578.75 g/mol, XLogP of 8.50, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[[2-[(4-butoxycarbonylphenyl)methyl]phenyl]methoxymethyl]phenyl]methyl]benzoate is sourced from PubChem (CID 67801514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).