CID 124800702

C32H28ClN3O4 — CID 124800702

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-/m0/s1
InChIKeyVHOGVTWOODQXFF-RTXLYREFSA-N
MW554.05 g/mol
LogP5.23
Rot. Bonds5

About CID 124800702

CID 124800702 (PubChem CID 124800702) has the molecular formula C32H28ClN3O4 and a molecular weight of 554.05 g/mol.

Molecular Properties

Compound NameCID 124800702
PubChem CID124800702
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-/m0/s1
InChIKeyVHOGVTWOODQXFF-RTXLYREFSA-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 124800702?
The IUPAC name of CID 124800702 (CID 124800702) is not available.
What is the SMILES notation for CID 124800702?
The canonical SMILES for CID 124800702 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 124800702?
The InChIKey is VHOGVTWOODQXFF-RTXLYREFSA-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-/m0/s1.
What are the key properties of CID 124800702?
CID 124800702 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 124800702 is sourced from PubChem (CID 124800702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).