CID 98362193

C31H28ClN3O4 — CID 98362193

IUPAC—
SMILESCCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(C)cc(Cl)cc32)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C31H28ClN3O4/c1-3-39-24-13-7-4-9-19(24)27(36)25-23-12-8-14-35(23)31(21-16-18(32)15-17(2)26(21)34-29(31)38)30(25)20-10-5-6-11-22(20)33-28(30)37/h4-7,9-11,13,15-16,23,25H,3,8,12,14H2,1-2H3,(H,33,37)(H,34,38)/t23-,25-,30-,31+/m0/s1
InChIKeyGKIKOHDMJGPJMJ-APVDNHQMSA-N
MW542.04 g/mol
LogP5.06
Rot. Bonds4

About CID 98362193

CID 98362193 (PubChem CID 98362193) has the molecular formula C31H28ClN3O4 and a molecular weight of 542.04 g/mol.

Molecular Properties

Compound NameCID 98362193
PubChem CID98362193
Molecular FormulaC31H28ClN3O4
Molecular Weight542.04 g/mol
Exact Mass541.18
IUPAC Name—
SMILESCCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(C)cc(Cl)cc32)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C31H28ClN3O4/c1-3-39-24-13-7-4-9-19(24)27(36)25-23-12-8-14-35(23)31(21-16-18(32)15-17(2)26(21)34-29(31)38)30(25)20-10-5-6-11-22(20)33-28(30)37/h4-7,9-11,13,15-16,23,25H,3,8,12,14H2,1-2H3,(H,33,37)(H,34,38)/t23-,25-,30-,31+/m0/s1
InChIKeyGKIKOHDMJGPJMJ-APVDNHQMSA-N
XLogP5.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 98362193?
The IUPAC name of CID 98362193 (CID 98362193) is not available.
What is the SMILES notation for CID 98362193?
The canonical SMILES for CID 98362193 is CCOc1ccccc1C(=O)[C@@H]1[C@@H]2CCCN2[C@]2(C(=O)Nc3c(C)cc(Cl)cc32)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 98362193?
The InChIKey is GKIKOHDMJGPJMJ-APVDNHQMSA-N. The full InChI is InChI=1S/C31H28ClN3O4/c1-3-39-24-13-7-4-9-19(24)27(36)25-23-12-8-14-35(23)31(21-16-18(32)15-17(2)26(21)34-29(31)38)30(25)20-10-5-6-11-22(20)33-28(30)37/h4-7,9-11,13,15-16,23,25H,3,8,12,14H2,1-2H3,(H,33,37)(H,34,38)/t23-,25-,30-,31+/m0/s1.
What are the key properties of CID 98362193?
CID 98362193 has a molecular weight of 542.04 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98362193 is sourced from PubChem (CID 98362193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).