CID 89058635

C18H20BNO4 — CID 89058635

IUPAC—
SMILES[B]c1cc(OC)c(O)cc1CC1C2=C(CCN1C=O)CC(=O)CC2
InChIInChI=1S/C18H20BNO4/c1-24-18-9-15(19)12(8-17(18)23)7-16-14-3-2-13(22)6-11(14)4-5-20(16)10-21/h8-10,16,23H,2-7H2,1H3
InChIKeyNNAVVDQPBRVPPJ-UHFFFAOYSA-N
MW325.17 g/mol
LogP1.02
Rot. Bonds4

About CID 89058635

CID 89058635 (PubChem CID 89058635) has the molecular formula C18H20BNO4 and a molecular weight of 325.17 g/mol.

Molecular Properties

Compound NameCID 89058635
PubChem CID89058635
Molecular FormulaC18H20BNO4
Molecular Weight325.17 g/mol
Exact Mass325.15
IUPAC Name—
SMILES[B]c1cc(OC)c(O)cc1CC1C2=C(CCN1C=O)CC(=O)CC2
InChIInChI=1S/C18H20BNO4/c1-24-18-9-15(19)12(8-17(18)23)7-16-14-3-2-13(22)6-11(14)4-5-20(16)10-21/h8-10,16,23H,2-7H2,1H3
InChIKeyNNAVVDQPBRVPPJ-UHFFFAOYSA-N
XLogP1.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89058635?
The IUPAC name of CID 89058635 (CID 89058635) is not available.
What is the SMILES notation for CID 89058635?
The canonical SMILES for CID 89058635 is [B]c1cc(OC)c(O)cc1CC1C2=C(CCN1C=O)CC(=O)CC2.
What is the InChIKey of CID 89058635?
The InChIKey is NNAVVDQPBRVPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BNO4/c1-24-18-9-15(19)12(8-17(18)23)7-16-14-3-2-13(22)6-11(14)4-5-20(16)10-21/h8-10,16,23H,2-7H2,1H3.
What are the key properties of CID 89058635?
CID 89058635 has a molecular weight of 325.17 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89058635 is sourced from PubChem (CID 89058635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).