CID 52947614

C30H29ClN2O6 — CID 52947614

IUPAC—
SMILESCOc1ccc(C2CN(C)C3(C(=O)Nc4ccc(Cl)cc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIInChI=1S/C30H29ClN2O6/c1-33-15-21(16-6-9-23(36-2)24(10-16)37-3)29(30(33)20-12-18(31)7-8-22(20)32-28(30)35)14-17-11-25(38-4)26(39-5)13-19(17)27(29)34/h6-13,21H,14-15H2,1-5H3,(H,32,35)
InChIKeyWGXWWYALJTUFQJ-UHFFFAOYSA-N
MW549.02 g/mol
LogP4.68
Rot. Bonds5

About CID 52947614

CID 52947614 (PubChem CID 52947614) has the molecular formula C30H29ClN2O6 and a molecular weight of 549.02 g/mol.

Molecular Properties

Compound NameCID 52947614
PubChem CID52947614
Molecular FormulaC30H29ClN2O6
Molecular Weight549.02 g/mol
Exact Mass548.17
IUPAC Name—
SMILESCOc1ccc(C2CN(C)C3(C(=O)Nc4ccc(Cl)cc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC
InChIInChI=1S/C30H29ClN2O6/c1-33-15-21(16-6-9-23(36-2)24(10-16)37-3)29(30(33)20-12-18(31)7-8-22(20)32-28(30)35)14-17-11-25(38-4)26(39-5)13-19(17)27(29)34/h6-13,21H,14-15H2,1-5H3,(H,32,35)
InChIKeyWGXWWYALJTUFQJ-UHFFFAOYSA-N
XLogP4.68
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.02
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 52947614?
The IUPAC name of CID 52947614 (CID 52947614) is not available.
What is the SMILES notation for CID 52947614?
The canonical SMILES for CID 52947614 is COc1ccc(C2CN(C)C3(C(=O)Nc4ccc(Cl)cc43)C23Cc2cc(OC)c(OC)cc2C3=O)cc1OC.
What is the InChIKey of CID 52947614?
The InChIKey is WGXWWYALJTUFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O6/c1-33-15-21(16-6-9-23(36-2)24(10-16)37-3)29(30(33)20-12-18(31)7-8-22(20)32-28(30)35)14-17-11-25(38-4)26(39-5)13-19(17)27(29)34/h6-13,21H,14-15H2,1-5H3,(H,32,35).
What are the key properties of CID 52947614?
CID 52947614 has a molecular weight of 549.02 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 52947614 is sourced from PubChem (CID 52947614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).