[4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate

C42H51N3O6 — CID 101189990

IUPAC[4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc(Cc2cc(Cc3ccc(OC(=O)NCCCC)cc3)cc(Cc3ccc(OC(=O)NCCCC)cc3)c2)cc1
InChIInChI=1S/C42H51N3O6/c1-4-7-22-43-40(46)49-37-16-10-31(11-17-37)25-34-28-35(26-32-12-18-38(19-13-32)50-41(47)44-23-8-5-2)30-36(29-34)27-33-14-20-39(21-15-33)51-42(48)45-24-9-6-3/h10-21,28-30H,4-9,22-27H2,1-3H3,(H,43,46)(H,44,47)(H,45,48)
InChIKeyDEKVZYSOCZHIPD-UHFFFAOYSA-N
MW693.88 g/mol
LogP9.12
Rot. Bonds18

About [4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate

[4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate (PubChem CID 101189990) has the molecular formula C42H51N3O6 and a molecular weight of 693.88 g/mol. Its IUPAC name is [4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate
PubChem CID101189990
Molecular FormulaC42H51N3O6
Molecular Weight693.88 g/mol
Exact Mass693.38
IUPAC Name[4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate
SMILESCCCCNC(=O)Oc1ccc(Cc2cc(Cc3ccc(OC(=O)NCCCC)cc3)cc(Cc3ccc(OC(=O)NCCCC)cc3)c2)cc1
InChIInChI=1S/C42H51N3O6/c1-4-7-22-43-40(46)49-37-16-10-31(11-17-37)25-34-28-35(26-32-12-18-38(19-13-32)50-41(47)44-23-8-5-2)30-36(29-34)27-33-14-20-39(21-15-33)51-42(48)45-24-9-6-3/h10-21,28-30H,4-9,22-27H2,1-3H3,(H,43,46)(H,44,47)(H,45,48)
InChIKeyDEKVZYSOCZHIPD-UHFFFAOYSA-N
XLogP9.12
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
CID 139198999
(4-aminophenyl) N-butylcarbamate
CID 126552960
(4-isothiocyanatophenyl) N-butylcarbamate
CID 21489009
methyl 4-(hexylcarbamoyloxy)benzoate
CID 42646580
[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
CID 102112450
(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754
[4-(2-aminoethyl)phenyl] N-propylcarbamate
CID 79338383
[4-[(3,5-dichloro-2-pyridinyl)oxy]phenyl] N-butylcarbamate
CID 23635766
[3-(methoxycarbonylamino)phenyl] N-butylcarbamate
CID 26183
(4-acetyl-3-hydroxyphenyl) N-octylcarbamate
CID 22971769
methyl 4-[6-[(4-methoxycarbonylphenoxy)carbonylamino]hexylcarbamoyloxy]benzoate
CID 2834246

Frequently Asked Questions

What is the IUPAC name of [4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate?
The IUPAC name of [4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate (CID 101189990) is [4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate.
What is the SMILES notation for [4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate?
The canonical SMILES for [4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate is CCCCNC(=O)Oc1ccc(Cc2cc(Cc3ccc(OC(=O)NCCCC)cc3)cc(Cc3ccc(OC(=O)NCCCC)cc3)c2)cc1.
What is the InChIKey of [4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate?
The InChIKey is DEKVZYSOCZHIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3O6/c1-4-7-22-43-40(46)49-37-16-10-31(11-17-37)25-34-28-35(26-32-12-18-38(19-13-32)50-41(47)44-23-8-5-2)30-36(29-34)27-33-14-20-39(21-15-33)51-42(48)45-24-9-6-3/h10-21,28-30H,4-9,22-27H2,1-3H3,(H,43,46)(H,44,47)(H,45,48).
What are the key properties of [4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate?
[4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate has a molecular weight of 693.88 g/mol, XLogP of 9.12, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate is sourced from PubChem (CID 101189990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).