1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone

C45H34N4O2 — CID 89244238

IUPAC1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone
SMILESC=C(/C(=N\c1cc(-c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)ccc1N)c1ccc(C(C)=O)cc1)c1ccc(C(C)=O)cc1
InChIInChI=1S/C45H34N4O2/c1-28(31-14-16-32(17-15-31)29(2)50)43(36-20-18-33(19-21-36)30(3)51)48-41-26-37(22-24-39(41)46)38-23-25-40-42(27-38)49-45(35-12-8-5-9-13-35)44(47-40)34-10-6-4-7-11-34/h4-27H,1,46H2,2-3H3/b48-43+
InChIKeyFXPRMDNQEDJFKA-VIFQPKRCSA-N
MW662.79 g/mol
LogP10.45
Rot. Bonds9

About 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone

1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone (PubChem CID 89244238) has the molecular formula C45H34N4O2 and a molecular weight of 662.79 g/mol. Its IUPAC name is 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone
PubChem CID89244238
Molecular FormulaC45H34N4O2
Molecular Weight662.79 g/mol
Exact Mass662.27
IUPAC Name1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone
SMILESC=C(/C(=N\c1cc(-c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)ccc1N)c1ccc(C(C)=O)cc1)c1ccc(C(C)=O)cc1
InChIInChI=1S/C45H34N4O2/c1-28(31-14-16-32(17-15-31)29(2)50)43(36-20-18-33(19-21-36)30(3)51)48-41-26-37(22-24-39(41)46)38-23-25-40-42(27-38)49-45(35-12-8-5-9-13-35)44(47-40)34-10-6-4-7-11-34/h4-27H,1,46H2,2-3H3/b48-43+
InChIKeyFXPRMDNQEDJFKA-VIFQPKRCSA-N
XLogP10.45
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 510.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,3-diphenyl-N-propylquinoxaline-6-carboxamide
CID 3107662
2,3-bis(3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide
CID 22588123
4-(3-phenylquinoxalin-2-yl)-N-prop-2-enylbenzamide
CID 1741732
2,3-Diphenylquinoxaline-6-carboxamide
CID 4582762
2,3-Dimethylnaphtho[2,3-f]quinoxaline-7,12-dione
CID 44251290
N-(3-acetylphenyl)-2,3-diethylquinoxaline-6-carboxamide
CID 2476996
N-methyl-2,3-diphenylquinoxaline-6-carboxamide
CID 5261755
N-(3-methoxypropyl)-4-(3-phenyl-2-quinoxalinyl)benzamide
CID 1741733
(2,3-Diphenylquinoxalin-6-yl)-(4-ethylpiperazin-1-yl)methanone
CID 2983968
(2,3-diphenylquinoxalin-6-yl)-N-ethylcarboxamide
CID 5261756
N-allyl-2,3-diphenyl-6-quinoxalinecarboxamide
CID 5261757
N-[(3-methylphenyl)methyl]-2,3-diphenylquinoxaline-6-carboxamide
CID 16011346

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone (CID 89244238) is 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone is C=C(/C(=N\c1cc(-c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)ccc1N)c1ccc(C(C)=O)cc1)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone?
The InChIKey is FXPRMDNQEDJFKA-VIFQPKRCSA-N. The full InChI is InChI=1S/C45H34N4O2/c1-28(31-14-16-32(17-15-31)29(2)50)43(36-20-18-33(19-21-36)30(3)51)48-41-26-37(22-24-39(41)46)38-23-25-40-42(27-38)49-45(35-12-8-5-9-13-35)44(47-40)34-10-6-4-7-11-34/h4-27H,1,46H2,2-3H3/b48-43+.
What are the key properties of 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone?
1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone has a molecular weight of 662.79 g/mol, XLogP of 10.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-acetylphenyl)-3-[2-amino-5-(2,3-diphenylquinoxalin-6-yl)phenyl]iminoprop-1-en-2-yl]phenyl]ethanone is sourced from PubChem (CID 89244238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).