2,3,4-tridodecoxybenzamide

C43H79NO4 — CID 172754331

IUPAC2,3,4-tridodecoxybenzamide
SMILESCCCCCCCCCCCCOc1ccc(C(N)=O)c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C43H79NO4/c1-4-7-10-13-16-19-22-25-28-31-36-46-40-35-34-39(43(44)45)41(47-37-32-29-26-23-20-17-14-11-8-5-2)42(40)48-38-33-30-27-24-21-18-15-12-9-6-3/h34-35H,4-33,36-38H2,1-3H3,(H2,44,45)
InChIKeyKUQQVTYNKKDECK-UHFFFAOYSA-N
MW674.11 g/mol
LogP13.68
Rot. Bonds37

About 2,3,4-tridodecoxybenzamide

2,3,4-tridodecoxybenzamide (PubChem CID 172754331) has the molecular formula C43H79NO4 and a molecular weight of 674.11 g/mol. Its IUPAC name is 2,3,4-tridodecoxybenzamide.

Molecular Properties

Compound Name2,3,4-tridodecoxybenzamide
PubChem CID172754331
Molecular FormulaC43H79NO4
Molecular Weight674.11 g/mol
Exact Mass673.60
IUPAC Name2,3,4-tridodecoxybenzamide
SMILESCCCCCCCCCCCCOc1ccc(C(N)=O)c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C43H79NO4/c1-4-7-10-13-16-19-22-25-28-31-36-46-40-35-34-39(43(44)45)41(47-37-32-29-26-23-20-17-14-11-8-5-2)42(40)48-38-33-30-27-24-21-18-15-12-9-6-3/h34-35H,4-33,36-38H2,1-3H3,(H2,44,45)
InChIKeyKUQQVTYNKKDECK-UHFFFAOYSA-N
XLogP13.68
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.11
LogP ≤ 513.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-nonoxybenzamide
CID 107873437
2,3,4-tridodecoxyphenol
CID 67180426
1-(2,3,4-tripropoxyphenyl)ethanone
CID 93191480
1,4,5,8-tetrahexoxyanthracene
CID 101142141
3-amino-4-hexoxybenzamide
CID 43448578
2-ethyl-3-pentoxybenzamide
CID 67228177
3-amino-4-octoxybenzamide
CID 43448577
3-butoxy-2-(2-methoxyphenoxy)benzamide
CID 118525333
1,2,3-tridodecoxybenzene
CID 11308140
1,4-didodecoxynaphthalene
CID 21304164
1,2,3-trihexadecoxybenzene
CID 15518170
5-amino-2-butoxybenzamide
CID 61305277

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tridodecoxybenzamide?
The IUPAC name of 2,3,4-tridodecoxybenzamide (CID 172754331) is 2,3,4-tridodecoxybenzamide.
What is the SMILES notation for 2,3,4-tridodecoxybenzamide?
The canonical SMILES for 2,3,4-tridodecoxybenzamide is CCCCCCCCCCCCOc1ccc(C(N)=O)c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 2,3,4-tridodecoxybenzamide?
The InChIKey is KUQQVTYNKKDECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H79NO4/c1-4-7-10-13-16-19-22-25-28-31-36-46-40-35-34-39(43(44)45)41(47-37-32-29-26-23-20-17-14-11-8-5-2)42(40)48-38-33-30-27-24-21-18-15-12-9-6-3/h34-35H,4-33,36-38H2,1-3H3,(H2,44,45).
What are the key properties of 2,3,4-tridodecoxybenzamide?
2,3,4-tridodecoxybenzamide has a molecular weight of 674.11 g/mol, XLogP of 13.68, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tridodecoxybenzamide is sourced from PubChem (CID 172754331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).