CID 4911795

C31H28ClN3O4 — CID 4911795

IUPAC—
SMILESCCCOc1cccc(C(=O)C2C3CCCN3C3(C(=O)Nc4c(Cl)cccc43)C23C(=O)Nc2ccccc23)c1
InChIInChI=1S/C31H28ClN3O4/c1-2-16-39-19-9-5-8-18(17-19)27(36)25-24-14-7-15-35(24)31(21-11-6-12-22(32)26(21)34-29(31)38)30(25)20-10-3-4-13-23(20)33-28(30)37/h3-6,8-13,17,24-25H,2,7,14-16H2,1H3,(H,33,37)(H,34,38)
InChIKeyLPKCEPHWWOXYMF-UHFFFAOYSA-N
MW542.04 g/mol
LogP5.14
Rot. Bonds5

About CID 4911795

CID 4911795 (PubChem CID 4911795) has the molecular formula C31H28ClN3O4 and a molecular weight of 542.04 g/mol.

Molecular Properties

Compound NameCID 4911795
PubChem CID4911795
Molecular FormulaC31H28ClN3O4
Molecular Weight542.04 g/mol
Exact Mass541.18
IUPAC Name—
SMILESCCCOc1cccc(C(=O)C2C3CCCN3C3(C(=O)Nc4c(Cl)cccc43)C23C(=O)Nc2ccccc23)c1
InChIInChI=1S/C31H28ClN3O4/c1-2-16-39-19-9-5-8-18(17-19)27(36)25-24-14-7-15-35(24)31(21-11-6-12-22(32)26(21)34-29(31)38)30(25)20-10-3-4-13-23(20)33-28(30)37/h3-6,8-13,17,24-25H,2,7,14-16H2,1H3,(H,33,37)(H,34,38)
InChIKeyLPKCEPHWWOXYMF-UHFFFAOYSA-N
XLogP5.14
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 4911795?
The IUPAC name of CID 4911795 (CID 4911795) is not available.
What is the SMILES notation for CID 4911795?
The canonical SMILES for CID 4911795 is CCCOc1cccc(C(=O)C2C3CCCN3C3(C(=O)Nc4c(Cl)cccc43)C23C(=O)Nc2ccccc23)c1.
What is the InChIKey of CID 4911795?
The InChIKey is LPKCEPHWWOXYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O4/c1-2-16-39-19-9-5-8-18(17-19)27(36)25-24-14-7-15-35(24)31(21-11-6-12-22(32)26(21)34-29(31)38)30(25)20-10-3-4-13-23(20)33-28(30)37/h3-6,8-13,17,24-25H,2,7,14-16H2,1H3,(H,33,37)(H,34,38).
What are the key properties of CID 4911795?
CID 4911795 has a molecular weight of 542.04 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 4911795 is sourced from PubChem (CID 4911795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).