CID 90084472

C27H27BNO4P — CID 90084472

IUPAC—
SMILES[B]C(=O)NCCCC(=O)C(C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27BNO4P/c1-2-33-26(31)25(24(30)19-12-20-29-27(28)32)34(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-11,13-18H,2,12,19-20H2,1H3,(H,29,32)
InChIKeyJDGGKTHRSAYDLA-UHFFFAOYSA-N
MW471.30 g/mol
LogP2.94
Rot. Bonds10

About CID 90084472

CID 90084472 (PubChem CID 90084472) has the molecular formula C27H27BNO4P and a molecular weight of 471.30 g/mol.

Molecular Properties

Compound NameCID 90084472
PubChem CID90084472
Molecular FormulaC27H27BNO4P
Molecular Weight471.30 g/mol
Exact Mass471.18
IUPAC Name—
SMILES[B]C(=O)NCCCC(=O)C(C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H27BNO4P/c1-2-33-26(31)25(24(30)19-12-20-29-27(28)32)34(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-11,13-18H,2,12,19-20H2,1H3,(H,29,32)
InChIKeyJDGGKTHRSAYDLA-UHFFFAOYSA-N
XLogP2.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 90084472?
The IUPAC name of CID 90084472 (CID 90084472) is not available.
What is the SMILES notation for CID 90084472?
The canonical SMILES for CID 90084472 is [B]C(=O)NCCCC(=O)C(C(=O)OCC)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 90084472?
The InChIKey is JDGGKTHRSAYDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BNO4P/c1-2-33-26(31)25(24(30)19-12-20-29-27(28)32)34(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-11,13-18H,2,12,19-20H2,1H3,(H,29,32).
What are the key properties of CID 90084472?
CID 90084472 has a molecular weight of 471.30 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90084472 is sourced from PubChem (CID 90084472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).