tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate

C36H49N3O8 — CID 21015280

IUPACtetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(OC)c(OC(=O)NC(C(=O)OCC)c2nc3ccccc3c(=O)n2C)c1
InChIInChI=1S/C36H49N3O8/c1-5-7-8-9-10-11-12-13-14-15-16-19-24-46-34(41)26-22-23-29(44-4)30(25-26)47-36(43)38-31(35(42)45-6-2)32-37-28-21-18-17-20-27(28)33(40)39(32)3/h17-18,20-23,25,31H,5-16,19,24H2,1-4H3,(H,38,43)
InChIKeySQFVDQPRYRROAO-UHFFFAOYSA-N
MW651.80 g/mol
LogP7.19
Rot. Bonds20

About tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate

tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate (PubChem CID 21015280) has the molecular formula C36H49N3O8 and a molecular weight of 651.80 g/mol. Its IUPAC name is tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate.

Molecular Properties

Compound Nametetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate
PubChem CID21015280
Molecular FormulaC36H49N3O8
Molecular Weight651.80 g/mol
Exact Mass651.35
IUPAC Nametetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1ccc(OC)c(OC(=O)NC(C(=O)OCC)c2nc3ccccc3c(=O)n2C)c1
InChIInChI=1S/C36H49N3O8/c1-5-7-8-9-10-11-12-13-14-15-16-19-24-46-34(41)26-22-23-29(44-4)30(25-26)47-36(43)38-31(35(42)45-6-2)32-37-28-21-18-17-20-27(28)33(40)39(32)3/h17-18,20-23,25,31H,5-16,19,24H2,1-4H3,(H,38,43)
InChIKeySQFVDQPRYRROAO-UHFFFAOYSA-N
XLogP7.19
TPSA135.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.80
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate with MolForge

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Related Compounds

tetradecyl 3-[[2-(3-dodecyl-4-oxoquinazolin-2-yl)acetyl]amino]-4-methoxybenzoate
CID 21058999
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
CID 3428854
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
N-[1-(1-heptylbenzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 17009937
3,4-dimethoxy-N-[1-(1-undecylbenzimidazol-2-yl)ethyl]benzamide
CID 17009941
1-hexyl-3-(2-methoxyphenyl)-1-[1-(3-methyl-4-oxoquinazolin-2-yl)propyl]urea
CID 42713559
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
hexyl 3-hydroxy-4-methoxybenzoate
CID 3035997

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate?
The IUPAC name of tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate (CID 21015280) is tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate.
What is the SMILES notation for tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate?
The canonical SMILES for tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate is CCCCCCCCCCCCCCOC(=O)c1ccc(OC)c(OC(=O)NC(C(=O)OCC)c2nc3ccccc3c(=O)n2C)c1.
What is the InChIKey of tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate?
The InChIKey is SQFVDQPRYRROAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O8/c1-5-7-8-9-10-11-12-13-14-15-16-19-24-46-34(41)26-22-23-29(44-4)30(25-26)47-36(43)38-31(35(42)45-6-2)32-37-28-21-18-17-20-27(28)33(40)39(32)3/h17-18,20-23,25,31H,5-16,19,24H2,1-4H3,(H,38,43).
What are the key properties of tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate?
tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate has a molecular weight of 651.80 g/mol, XLogP of 7.19, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-[[2-ethoxy-1-(3-methyl-4-oxoquinazolin-2-yl)-2-oxoethyl]carbamoyloxy]-4-methoxybenzoate is sourced from PubChem (CID 21015280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).