CID 98453098

C31H28ClN3O6 — CID 98453098

IUPAC—
SMILESCOc1cc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC
InChIInChI=1S/C31H28ClN3O6/c1-39-22-14-16(15-23(40-2)27(22)41-3)26(36)24-21-12-7-13-35(21)31(18-9-6-10-19(32)25(18)34-29(31)38)30(24)17-8-4-5-11-20(17)33-28(30)37/h4-6,8-11,14-15,21,24H,7,12-13H2,1-3H3,(H,33,37)(H,34,38)/t21-,24-,30-,31-/m0/s1
InChIKeyFBXPYRVZIYTUAF-JPMCIAIQSA-N
MW574.03 g/mol
LogP4.38
Rot. Bonds5

About CID 98453098

CID 98453098 (PubChem CID 98453098) has the molecular formula C31H28ClN3O6 and a molecular weight of 574.03 g/mol.

Molecular Properties

Compound NameCID 98453098
PubChem CID98453098
Molecular FormulaC31H28ClN3O6
Molecular Weight574.03 g/mol
Exact Mass573.17
IUPAC Name—
SMILESCOc1cc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC
InChIInChI=1S/C31H28ClN3O6/c1-39-22-14-16(15-23(40-2)27(22)41-3)26(36)24-21-12-7-13-35(21)31(18-9-6-10-19(32)25(18)34-29(31)38)30(24)17-8-4-5-11-20(17)33-28(30)37/h4-6,8-11,14-15,21,24H,7,12-13H2,1-3H3,(H,33,37)(H,34,38)/t21-,24-,30-,31-/m0/s1
InChIKeyFBXPYRVZIYTUAF-JPMCIAIQSA-N
XLogP4.38
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.03
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 98453098?
The IUPAC name of CID 98453098 (CID 98453098) is not available.
What is the SMILES notation for CID 98453098?
The canonical SMILES for CID 98453098 is COc1cc(C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@]23C(=O)Nc2ccccc23)cc(OC)c1OC.
What is the InChIKey of CID 98453098?
The InChIKey is FBXPYRVZIYTUAF-JPMCIAIQSA-N. The full InChI is InChI=1S/C31H28ClN3O6/c1-39-22-14-16(15-23(40-2)27(22)41-3)26(36)24-21-12-7-13-35(21)31(18-9-6-10-19(32)25(18)34-29(31)38)30(24)17-8-4-5-11-20(17)33-28(30)37/h4-6,8-11,14-15,21,24H,7,12-13H2,1-3H3,(H,33,37)(H,34,38)/t21-,24-,30-,31-/m0/s1.
What are the key properties of CID 98453098?
CID 98453098 has a molecular weight of 574.03 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98453098 is sourced from PubChem (CID 98453098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).