CID 174954168

C20H30BNO3 — CID 174954168

IUPAC—
SMILES[B]C(CCCC)(CCCN1CCCC1c1cccc(OC)c1)C(=O)O
InChIInChI=1S/C20H30BNO3/c1-3-4-11-20(21,19(23)24)12-7-14-22-13-6-10-18(22)16-8-5-9-17(15-16)25-2/h5,8-9,15,18H,3-4,6-7,10-14H2,1-2H3,(H,23,24)
InChIKeyWYVHJKQIPMAOMP-UHFFFAOYSA-N
MW343.28 g/mol
LogP4.21
Rot. Bonds10

About CID 174954168

CID 174954168 (PubChem CID 174954168) has the molecular formula C20H30BNO3 and a molecular weight of 343.28 g/mol.

Molecular Properties

Compound NameCID 174954168
PubChem CID174954168
Molecular FormulaC20H30BNO3
Molecular Weight343.28 g/mol
Exact Mass343.23
IUPAC Name—
SMILES[B]C(CCCC)(CCCN1CCCC1c1cccc(OC)c1)C(=O)O
InChIInChI=1S/C20H30BNO3/c1-3-4-11-20(21,19(23)24)12-7-14-22-13-6-10-18(22)16-8-5-9-17(15-16)25-2/h5,8-9,15,18H,3-4,6-7,10-14H2,1-2H3,(H,23,24)
InChIKeyWYVHJKQIPMAOMP-UHFFFAOYSA-N
XLogP4.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 174954168?
The IUPAC name of CID 174954168 (CID 174954168) is not available.
What is the SMILES notation for CID 174954168?
The canonical SMILES for CID 174954168 is [B]C(CCCC)(CCCN1CCCC1c1cccc(OC)c1)C(=O)O.
What is the InChIKey of CID 174954168?
The InChIKey is WYVHJKQIPMAOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BNO3/c1-3-4-11-20(21,19(23)24)12-7-14-22-13-6-10-18(22)16-8-5-9-17(15-16)25-2/h5,8-9,15,18H,3-4,6-7,10-14H2,1-2H3,(H,23,24).
What are the key properties of CID 174954168?
CID 174954168 has a molecular weight of 343.28 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174954168 is sourced from PubChem (CID 174954168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).