CID 21030644

C28H26BClN4O5 — CID 21030644

IUPAC—
SMILES[B]C(=O)NC/C=N/c1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1
InChIInChI=1S/C28H26BClN4O5/c1-37-22-11-15-10-20(33-24(15)26(39-3)25(22)38-2)27(35)34-14-16(13-30)23-18-7-5-4-6-17(18)19(12-21(23)34)31-8-9-32-28(29)36/h4-8,10-12,16,33H,9,13-14H2,1-3H3,(H,32,36)/b31-8+
InChIKeyCIVPUXDIQOMEJH-OWNKRRAQSA-N
MW544.80 g/mol
LogP4.91
Rot. Bonds8

About CID 21030644

CID 21030644 (PubChem CID 21030644) has the molecular formula C28H26BClN4O5 and a molecular weight of 544.80 g/mol.

Molecular Properties

Compound NameCID 21030644
PubChem CID21030644
Molecular FormulaC28H26BClN4O5
Molecular Weight544.80 g/mol
Exact Mass544.17
IUPAC Name—
SMILES[B]C(=O)NC/C=N/c1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1
InChIInChI=1S/C28H26BClN4O5/c1-37-22-11-15-10-20(33-24(15)26(39-3)25(22)38-2)27(35)34-14-16(13-30)23-18-7-5-4-6-17(18)19(12-21(23)34)31-8-9-32-28(29)36/h4-8,10-12,16,33H,9,13-14H2,1-3H3,(H,32,36)/b31-8+
InChIKeyCIVPUXDIQOMEJH-OWNKRRAQSA-N
XLogP4.91
TPSA105.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.80
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 21030644?
The IUPAC name of CID 21030644 (CID 21030644) is not available.
What is the SMILES notation for CID 21030644?
The canonical SMILES for CID 21030644 is [B]C(=O)NC/C=N/c1cc2c(c3ccccc13)C(CCl)CN2C(=O)c1cc2cc(OC)c(OC)c(OC)c2[nH]1.
What is the InChIKey of CID 21030644?
The InChIKey is CIVPUXDIQOMEJH-OWNKRRAQSA-N. The full InChI is InChI=1S/C28H26BClN4O5/c1-37-22-11-15-10-20(33-24(15)26(39-3)25(22)38-2)27(35)34-14-16(13-30)23-18-7-5-4-6-17(18)19(12-21(23)34)31-8-9-32-28(29)36/h4-8,10-12,16,33H,9,13-14H2,1-3H3,(H,32,36)/b31-8+.
What are the key properties of CID 21030644?
CID 21030644 has a molecular weight of 544.80 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21030644 is sourced from PubChem (CID 21030644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).