tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate

C44H67N3O5 — CID 21058999

IUPACtetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)Cc2nc3ccccc3c(=O)n2CCCCCCCCCCCC)c1
InChIInChI=1S/C44H67N3O5/c1-4-6-8-10-12-14-16-17-19-21-23-27-33-52-44(50)36-30-31-40(51-3)39(34-36)46-42(48)35-41-45-38-29-25-24-28-37(38)43(49)47(41)32-26-22-20-18-15-13-11-9-7-5-2/h24-25,28-31,34H,4-23,26-27,32-33,35H2,1-3H3,(H,46,48)
InChIKeyDSUPUTFJAWMBMJ-UHFFFAOYSA-N
MW718.04 g/mol
LogP11.37
Rot. Bonds29

About tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate

tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate (PubChem CID 21058999) has the molecular formula C44H67N3O5 and a molecular weight of 718.04 g/mol. Its IUPAC name is tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Nametetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate
PubChem CID21058999
Molecular FormulaC44H67N3O5
Molecular Weight718.04 g/mol
Exact Mass717.51
IUPAC Nametetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)Cc2nc3ccccc3c(=O)n2CCCCCCCCCCCC)c1
InChIInChI=1S/C44H67N3O5/c1-4-6-8-10-12-14-16-17-19-21-23-27-33-52-44(50)36-30-31-40(51-3)39(34-36)46-42(48)35-41-45-38-29-25-24-28-37(38)43(49)47(41)32-26-22-20-18-15-13-11-9-7-5-2/h24-25,28-31,34H,4-23,26-27,32-33,35H2,1-3H3,(H,46,48)
InChIKeyDSUPUTFJAWMBMJ-UHFFFAOYSA-N
XLogP11.37
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.04
LogP ≤ 511.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate with MolForge

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Related Compounds

tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate
CID 21015280
N-(2,5-dimethoxyphenyl)-2-(2-ethyl-4-oxoquinazolin-3-yl)acetamide
CID 4984690
N-(3,4-dimethoxyphenyl)-2-(3-hexyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 16534790
2-ethyl-3-pentylquinazolin-4-one
CID 529110
butyl 3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]benzoate
CID 18289886
hexyl 3-amino-4-methoxybenzoate
CID 61310261
pentyl 4-[(2-methoxyphenyl)carbamoyl]benzoate
CID 91735609
2-[3-[3-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 46370309
N-(2-methoxy-5-methylphenyl)-3-(3-methyl-4-oxoquinazolin-2-yl)propanamide
CID 9077881
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 4793899
3-(2-ethyl-4-oxoquinazolin-3-yl)propyl propanoate
CID 59723876
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate?
The IUPAC name of tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate (CID 21058999) is tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate.
What is the SMILES notation for tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate?
The canonical SMILES for tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate is CCCCCCCCCCCCCCOC(=O)c1ccc(OC)c(NC(=O)Cc2nc3ccccc3c(=O)n2CCCCCCCCCCCC)c1.
What is the InChIKey of tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate?
The InChIKey is DSUPUTFJAWMBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67N3O5/c1-4-6-8-10-12-14-16-17-19-21-23-27-33-52-44(50)36-30-31-40(51-3)39(34-36)46-42(48)35-41-45-38-29-25-24-28-37(38)43(49)47(41)32-26-22-20-18-15-13-11-9-7-5-2/h24-25,28-31,34H,4-23,26-27,32-33,35H2,1-3H3,(H,46,48).
What are the key properties of tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate?
tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate has a molecular weight of 718.04 g/mol, XLogP of 11.37, 29 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 21058999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).