CID 174102272

C25H43BN2O4 — CID 174102272

IUPAC—
SMILES[B]C(C)(C)CC(C)(C(=O)OCCCCCCn1ccc(=O)n(CCCCC)c1=O)C(C)C
InChIInChI=1S/C25H43BN2O4/c1-7-8-11-16-28-21(29)14-17-27(23(28)31)15-12-9-10-13-18-32-22(30)25(6,20(2)3)19-24(4,5)26/h14,17,20H,7-13,15-16,18-19H2,1-6H3
InChIKeySGTDAHFJQMSLBB-UHFFFAOYSA-N
MW446.44 g/mol
LogP4.72
Rot. Bonds15

About CID 174102272

CID 174102272 (PubChem CID 174102272) has the molecular formula C25H43BN2O4 and a molecular weight of 446.44 g/mol.

Molecular Properties

Compound NameCID 174102272
PubChem CID174102272
Molecular FormulaC25H43BN2O4
Molecular Weight446.44 g/mol
Exact Mass446.33
IUPAC Name—
SMILES[B]C(C)(C)CC(C)(C(=O)OCCCCCCn1ccc(=O)n(CCCCC)c1=O)C(C)C
InChIInChI=1S/C25H43BN2O4/c1-7-8-11-16-28-21(29)14-17-27(23(28)31)15-12-9-10-13-18-32-22(30)25(6,20(2)3)19-24(4,5)26/h14,17,20H,7-13,15-16,18-19H2,1-6H3
InChIKeySGTDAHFJQMSLBB-UHFFFAOYSA-N
XLogP4.72
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125933
3-(3-aminopropyl)-1-(4-methoxybutyl)pyrimidine-2,4-dione
CID 106933817
8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125867
3-butyl-1-ethylpyrimidine-2,4-dione
CID 63812534
3-(3-methoxypropyl)-1-propylpyrimidine-2,4-dione
CID 63810122
6-(5-butoxy-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126165
undecyl 2-bromo-2-methylpropanoate
CID 87551125
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
5-(2,6-dioxo-3-propylpyrimidin-1-yl)pentanenitrile
CID 63800672
3-(3-aminopropyl)-1-(6-hydroxyhexyl)pyrimidine-2,4-dione
CID 107706796
3-(2-propan-2-yloxyethyl)-1-propylpyrimidine-2,4-dione
CID 63811890
3-amino-1-pentylpyrimidine-2,4-dione
CID 69088484

Frequently Asked Questions

What is the IUPAC name of CID 174102272?
The IUPAC name of CID 174102272 (CID 174102272) is not available.
What is the SMILES notation for CID 174102272?
The canonical SMILES for CID 174102272 is [B]C(C)(C)CC(C)(C(=O)OCCCCCCn1ccc(=O)n(CCCCC)c1=O)C(C)C.
What is the InChIKey of CID 174102272?
The InChIKey is SGTDAHFJQMSLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43BN2O4/c1-7-8-11-16-28-21(29)14-17-27(23(28)31)15-12-9-10-13-18-32-22(30)25(6,20(2)3)19-24(4,5)26/h14,17,20H,7-13,15-16,18-19H2,1-6H3.
What are the key properties of CID 174102272?
CID 174102272 has a molecular weight of 446.44 g/mol, XLogP of 4.72, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174102272 is sourced from PubChem (CID 174102272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).