CID 4967550

C31H24ClN3O4 — CID 4967550

IUPAC—
SMILESCc1cc(Cl)cc2c1NC(=O)C21N2CCCC2C(C(=O)c2cc3ccccc3o2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C31H24ClN3O4/c1-16-13-18(32)15-20-26(16)34-29(38)31(20)30(19-8-3-4-9-21(19)33-28(30)37)25(22-10-6-12-35(22)31)27(36)24-14-17-7-2-5-11-23(17)39-24/h2-5,7-9,11,13-15,22,25H,6,10,12H2,1H3,(H,33,37)(H,34,38)
InChIKeyUZSGWMDAKJOIFW-UHFFFAOYSA-N
MW538.00 g/mol
LogP5.41
Rot. Bonds2

About CID 4967550

CID 4967550 (PubChem CID 4967550) has the molecular formula C31H24ClN3O4 and a molecular weight of 538.00 g/mol.

Molecular Properties

Compound NameCID 4967550
PubChem CID4967550
Molecular FormulaC31H24ClN3O4
Molecular Weight538.00 g/mol
Exact Mass537.15
IUPAC Name—
SMILESCc1cc(Cl)cc2c1NC(=O)C21N2CCCC2C(C(=O)c2cc3ccccc3o2)C12C(=O)Nc1ccccc12
InChIInChI=1S/C31H24ClN3O4/c1-16-13-18(32)15-20-26(16)34-29(38)31(20)30(19-8-3-4-9-21(19)33-28(30)37)25(22-10-6-12-35(22)31)27(36)24-14-17-7-2-5-11-23(17)39-24/h2-5,7-9,11,13-15,22,25H,6,10,12H2,1H3,(H,33,37)(H,34,38)
InChIKeyUZSGWMDAKJOIFW-UHFFFAOYSA-N
XLogP5.41
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 4967550?
The IUPAC name of CID 4967550 (CID 4967550) is not available.
What is the SMILES notation for CID 4967550?
The canonical SMILES for CID 4967550 is Cc1cc(Cl)cc2c1NC(=O)C21N2CCCC2C(C(=O)c2cc3ccccc3o2)C12C(=O)Nc1ccccc12.
What is the InChIKey of CID 4967550?
The InChIKey is UZSGWMDAKJOIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O4/c1-16-13-18(32)15-20-26(16)34-29(38)31(20)30(19-8-3-4-9-21(19)33-28(30)37)25(22-10-6-12-35(22)31)27(36)24-14-17-7-2-5-11-23(17)39-24/h2-5,7-9,11,13-15,22,25H,6,10,12H2,1H3,(H,33,37)(H,34,38).
What are the key properties of CID 4967550?
CID 4967550 has a molecular weight of 538.00 g/mol, XLogP of 5.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 4967550 is sourced from PubChem (CID 4967550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).