CID 88940979

C29H37BO4 — CID 88940979

IUPAC—
SMILES[B]C(CC)(CC)CCCCCCCCCCOc1ccc2c(c1)C(=O)c1ccc(O)cc1C2=O
InChIInChI=1S/C29H37BO4/c1-3-29(30,4-2)17-11-9-7-5-6-8-10-12-18-34-22-14-16-24-26(20-22)28(33)23-15-13-21(31)19-25(23)27(24)32/h13-16,19-20,31H,3-12,17-18H2,1-2H3
InChIKeyLLPDMHHLQUAEBK-UHFFFAOYSA-N
MW460.42 g/mol
LogP7.20
Rot. Bonds14

About CID 88940979

CID 88940979 (PubChem CID 88940979) has the molecular formula C29H37BO4 and a molecular weight of 460.42 g/mol.

Molecular Properties

Compound NameCID 88940979
PubChem CID88940979
Molecular FormulaC29H37BO4
Molecular Weight460.42 g/mol
Exact Mass460.28
IUPAC Name—
SMILES[B]C(CC)(CC)CCCCCCCCCCOc1ccc2c(c1)C(=O)c1ccc(O)cc1C2=O
InChIInChI=1S/C29H37BO4/c1-3-29(30,4-2)17-11-9-7-5-6-8-10-12-18-34-22-14-16-24-26(20-22)28(33)23-15-13-21(31)19-25(23)27(24)32/h13-16,19-20,31H,3-12,17-18H2,1-2H3
InChIKeyLLPDMHHLQUAEBK-UHFFFAOYSA-N
XLogP7.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.42
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 88940979 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione
CID 71032617
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
2-octadecoxytetracene-5,12-dione
CID 19812763
2-(12-docosoxydodecoxy)fluoren-9-one
CID 66718989
(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione
CID 59879740
trimethyl-[3-[9-oxo-6-[3-(trimethylazaniumyl)propoxy]fluoren-2-yl]oxypropyl]azanium
CID 57439338
2,7-bis[5-(dipropylamino)pentoxy]fluoren-9-one
CID 154339493
2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid
CID 142419389
5-hexoxy-2-benzofuran-1,3-dione
CID 88840475
4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide
CID 16681825
3,6-bis(3-aminopropoxy)fluoren-9-one
CID 57439340

Frequently Asked Questions

What is the IUPAC name of CID 88940979?
The IUPAC name of CID 88940979 (CID 88940979) is not available.
What is the SMILES notation for CID 88940979?
The canonical SMILES for CID 88940979 is [B]C(CC)(CC)CCCCCCCCCCOc1ccc2c(c1)C(=O)c1ccc(O)cc1C2=O.
What is the InChIKey of CID 88940979?
The InChIKey is LLPDMHHLQUAEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BO4/c1-3-29(30,4-2)17-11-9-7-5-6-8-10-12-18-34-22-14-16-24-26(20-22)28(33)23-15-13-21(31)19-25(23)27(24)32/h13-16,19-20,31H,3-12,17-18H2,1-2H3.
What are the key properties of CID 88940979?
CID 88940979 has a molecular weight of 460.42 g/mol, XLogP of 7.20, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88940979 is sourced from PubChem (CID 88940979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).