CID 4907094

C30H26ClN3O3 — CID 4907094

IUPAC—
SMILESCc1cc(C)c2c(c1)C1(C(=O)N2)N2CCCC2C(C(=O)c2ccccc2Cl)C12C(=O)Nc1ccccc12
InChIInChI=1S/C30H26ClN3O3/c1-16-14-17(2)25-20(15-16)30(28(37)33-25)29(19-9-4-6-11-22(19)32-27(29)36)24(23-12-7-13-34(23)30)26(35)18-8-3-5-10-21(18)31/h3-6,8-11,14-15,23-24H,7,12-13H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyVDKCXBMFXZEWES-UHFFFAOYSA-N
MW512.01 g/mol
LogP4.97
Rot. Bonds2

About CID 4907094

CID 4907094 (PubChem CID 4907094) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol.

Molecular Properties

Compound NameCID 4907094
PubChem CID4907094
Molecular FormulaC30H26ClN3O3
Molecular Weight512.01 g/mol
Exact Mass511.17
IUPAC Name—
SMILESCc1cc(C)c2c(c1)C1(C(=O)N2)N2CCCC2C(C(=O)c2ccccc2Cl)C12C(=O)Nc1ccccc12
InChIInChI=1S/C30H26ClN3O3/c1-16-14-17(2)25-20(15-16)30(28(37)33-25)29(19-9-4-6-11-22(19)32-27(29)36)24(23-12-7-13-34(23)30)26(35)18-8-3-5-10-21(18)31/h3-6,8-11,14-15,23-24H,7,12-13H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyVDKCXBMFXZEWES-UHFFFAOYSA-N
XLogP4.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 4907094?
The IUPAC name of CID 4907094 (CID 4907094) is not available.
What is the SMILES notation for CID 4907094?
The canonical SMILES for CID 4907094 is Cc1cc(C)c2c(c1)C1(C(=O)N2)N2CCCC2C(C(=O)c2ccccc2Cl)C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 4907094?
The InChIKey is VDKCXBMFXZEWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3/c1-16-14-17(2)25-20(15-16)30(28(37)33-25)29(19-9-4-6-11-22(19)32-27(29)36)24(23-12-7-13-34(23)30)26(35)18-8-3-5-10-21(18)31/h3-6,8-11,14-15,23-24H,7,12-13H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of CID 4907094?
CID 4907094 has a molecular weight of 512.01 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 4907094 is sourced from PubChem (CID 4907094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).