CID 44666073

C32H28ClN3O4 — CID 44666073

IUPAC—
SMILESC=CCOc1ccccc1C(=O)C1C2CCCN2C2(C(=O)Nc3c(C)cc(Cl)cc32)C12C(=O)Nc1ccccc12
InChIInChI=1S/C32H28ClN3O4/c1-3-15-40-25-13-7-4-9-20(25)28(37)26-24-12-8-14-36(24)32(22-17-19(33)16-18(2)27(22)35-30(32)39)31(26)21-10-5-6-11-23(21)34-29(31)38/h3-7,9-11,13,16-17,24,26H,1,8,12,14-15H2,2H3,(H,34,38)(H,35,39)
InChIKeyRURKFXVOKVQKIX-UHFFFAOYSA-N
MW554.05 g/mol
LogP5.23
Rot. Bonds5

About CID 44666073

CID 44666073 (PubChem CID 44666073) has the molecular formula C32H28ClN3O4 and a molecular weight of 554.05 g/mol.

Molecular Properties

Compound NameCID 44666073
PubChem CID44666073
Molecular FormulaC32H28ClN3O4
Molecular Weight554.05 g/mol
Exact Mass553.18
IUPAC Name—
SMILESC=CCOc1ccccc1C(=O)C1C2CCCN2C2(C(=O)Nc3c(C)cc(Cl)cc32)C12C(=O)Nc1ccccc12
InChIInChI=1S/C32H28ClN3O4/c1-3-15-40-25-13-7-4-9-20(25)28(37)26-24-12-8-14-36(24)32(22-17-19(33)16-18(2)27(22)35-30(32)39)31(26)21-10-5-6-11-23(21)34-29(31)38/h3-7,9-11,13,16-17,24,26H,1,8,12,14-15H2,2H3,(H,34,38)(H,35,39)
InChIKeyRURKFXVOKVQKIX-UHFFFAOYSA-N
XLogP5.23
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.05
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 44666073?
The IUPAC name of CID 44666073 (CID 44666073) is not available.
What is the SMILES notation for CID 44666073?
The canonical SMILES for CID 44666073 is C=CCOc1ccccc1C(=O)C1C2CCCN2C2(C(=O)Nc3c(C)cc(Cl)cc32)C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 44666073?
The InChIKey is RURKFXVOKVQKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O4/c1-3-15-40-25-13-7-4-9-20(25)28(37)26-24-12-8-14-36(24)32(22-17-19(33)16-18(2)27(22)35-30(32)39)31(26)21-10-5-6-11-23(21)34-29(31)38/h3-7,9-11,13,16-17,24,26H,1,8,12,14-15H2,2H3,(H,34,38)(H,35,39).
What are the key properties of CID 44666073?
CID 44666073 has a molecular weight of 554.05 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 44666073 is sourced from PubChem (CID 44666073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).