CID 98363394

C32H24ClN3O3 — CID 98363394

IUPAC—
SMILESO=C(c1ccc2ccccc2c1)[C@@H]1[C@H]2CCCN2[C@]2(C(=O)Nc3c(Cl)cccc32)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C32H24ClN3O3/c33-23-11-5-10-22-27(23)35-30(39)32(22)31(21-9-3-4-12-24(21)34-29(31)38)26(25-13-6-16-36(25)32)28(37)20-15-14-18-7-1-2-8-19(18)17-20/h1-5,7-12,14-15,17,25-26H,6,13,16H2,(H,34,38)(H,35,39)/t25-,26+,31+,32-/m1/s1
InChIKeyFDBJOTRTGIYKHF-SGDGVZKBSA-N
MW534.02 g/mol
LogP5.51
Rot. Bonds2

About CID 98363394

CID 98363394 (PubChem CID 98363394) has the molecular formula C32H24ClN3O3 and a molecular weight of 534.02 g/mol.

Molecular Properties

Compound NameCID 98363394
PubChem CID98363394
Molecular FormulaC32H24ClN3O3
Molecular Weight534.02 g/mol
Exact Mass533.15
IUPAC Name—
SMILESO=C(c1ccc2ccccc2c1)[C@@H]1[C@H]2CCCN2[C@]2(C(=O)Nc3c(Cl)cccc32)[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C32H24ClN3O3/c33-23-11-5-10-22-27(23)35-30(39)32(22)31(21-9-3-4-12-24(21)34-29(31)38)26(25-13-6-16-36(25)32)28(37)20-15-14-18-7-1-2-8-19(18)17-20/h1-5,7-12,14-15,17,25-26H,6,13,16H2,(H,34,38)(H,35,39)/t25-,26+,31+,32-/m1/s1
InChIKeyFDBJOTRTGIYKHF-SGDGVZKBSA-N
XLogP5.51
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.02
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 98363394?
The IUPAC name of CID 98363394 (CID 98363394) is not available.
What is the SMILES notation for CID 98363394?
The canonical SMILES for CID 98363394 is O=C(c1ccc2ccccc2c1)[C@@H]1[C@H]2CCCN2[C@]2(C(=O)Nc3c(Cl)cccc32)[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of CID 98363394?
The InChIKey is FDBJOTRTGIYKHF-SGDGVZKBSA-N. The full InChI is InChI=1S/C32H24ClN3O3/c33-23-11-5-10-22-27(23)35-30(39)32(22)31(21-9-3-4-12-24(21)34-29(31)38)26(25-13-6-16-36(25)32)28(37)20-15-14-18-7-1-2-8-19(18)17-20/h1-5,7-12,14-15,17,25-26H,6,13,16H2,(H,34,38)(H,35,39)/t25-,26+,31+,32-/m1/s1.
What are the key properties of CID 98363394?
CID 98363394 has a molecular weight of 534.02 g/mol, XLogP of 5.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98363394 is sourced from PubChem (CID 98363394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).