CID 98191744

C32H28ClN3O4 — CID 98191744

IUPAC—
SMILESC=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@@]23C(=O)Nc2ccccc23)c1
InChIInChI=1S/C32H28ClN3O4/c1-3-14-40-21-9-6-8-19(16-21)28(37)26-25-12-7-13-36(25)32(23-17-20(33)15-18(2)27(23)35-30(32)39)31(26)22-10-4-5-11-24(22)34-29(31)38/h3-6,8-11,15-17,25-26H,1,7,12-14H2,2H3,(H,34,38)(H,35,39)/t25-,26+,31-,32-/m1/s1
InChIKeyVHOGVTWOODQXFF-CRJTYWNXSA-N
MW554.05 g/mol
LogP5.23
Rot. Bonds5

About CID 98191744

CID 98191744 (PubChem CID 98191744) has the molecular formula C32H28ClN3O4 and a molecular weight of 554.05 g/mol.

Molecular Properties

Compound NameCID 98191744
PubChem CID98191744
Molecular FormulaC32H28ClN3O4
Molecular Weight554.05 g/mol
Exact Mass553.18
IUPAC Name—
SMILESC=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@@]23C(=O)Nc2ccccc23)c1
InChIInChI=1S/C32H28ClN3O4/c1-3-14-40-21-9-6-8-19(16-21)28(37)26-25-12-7-13-36(25)32(23-17-20(33)15-18(2)27(23)35-30(32)39)31(26)22-10-4-5-11-24(22)34-29(31)38/h3-6,8-11,15-17,25-26H,1,7,12-14H2,2H3,(H,34,38)(H,35,39)/t25-,26+,31-,32-/m1/s1
InChIKeyVHOGVTWOODQXFF-CRJTYWNXSA-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 98191744?
The IUPAC name of CID 98191744 (CID 98191744) is not available.
What is the SMILES notation for CID 98191744?
The canonical SMILES for CID 98191744 is C=CCOc1cccc(C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@@]23C(=O)Nc2ccccc23)c1.
What is the InChIKey of CID 98191744?
The InChIKey is VHOGVTWOODQXFF-CRJTYWNXSA-N. The full InChI is InChI=1S/C32H28ClN3O4/c1-3-14-40-21-9-6-8-19(16-21)28(37)26-25-12-7-13-36(25)32(23-17-20(33)15-18(2)27(23)35-30(32)39)31(26)22-10-4-5-11-24(22)34-29(31)38/h3-6,8-11,15-17,25-26H,1,7,12-14H2,2H3,(H,34,38)(H,35,39)/t25-,26+,31-,32-/m1/s1.
What are the key properties of CID 98191744?
CID 98191744 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 98191744 is sourced from PubChem (CID 98191744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).