N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide

C31H29Cl2N3O3 — CID 42659651

IUPACN-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C31H29Cl2N3O3/c1-2-3-17-34(30(38)21-39-25-15-13-23(32)14-16-25)20-29(37)36-27-11-5-4-10-26(27)35-18-7-12-28(35)31(36)22-8-6-9-24(33)19-22/h4-16,18-19,31H,2-3,17,20-21H2,1H3
InChIKeyKBSOWYNNMWRUBE-UHFFFAOYSA-N
MW562.50 g/mol
LogP6.93
Rot. Bonds9

About N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide

N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide (PubChem CID 42659651) has the molecular formula C31H29Cl2N3O3 and a molecular weight of 562.50 g/mol. Its IUPAC name is N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide
PubChem CID42659651
Molecular FormulaC31H29Cl2N3O3
Molecular Weight562.50 g/mol
Exact Mass561.16
IUPAC NameN-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide
SMILESCCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C31H29Cl2N3O3/c1-2-3-17-34(30(38)21-39-25-15-13-23(32)14-16-25)20-29(37)36-27-11-5-4-10-26(27)35-18-7-12-28(35)31(36)22-8-6-9-24(33)19-22/h4-16,18-19,31H,2-3,17,20-21H2,1H3
InChIKeyKBSOWYNNMWRUBE-UHFFFAOYSA-N
XLogP6.93
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.50
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide (CID 42659651) is N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide is CCCCN(CC(=O)N1c2ccccc2-n2cccc2C1c1cccc(Cl)c1)C(=O)COc1ccc(Cl)cc1.
What is the InChIKey of N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide?
The InChIKey is KBSOWYNNMWRUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O3/c1-2-3-17-34(30(38)21-39-25-15-13-23(32)14-16-25)20-29(37)36-27-11-5-4-10-26(27)35-18-7-12-28(35)31(36)22-8-6-9-24(33)19-22/h4-16,18-19,31H,2-3,17,20-21H2,1H3.
What are the key properties of N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide?
N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide has a molecular weight of 562.50 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-chlorophenoxy)-N-[2-[4-(3-chlorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 42659651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).