phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate

C33H26N2O4 — CID 167025776

IUPACphenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate
SMILESO=C(CCC1(CCC(=O)Oc2ccccc2)c2ccccc2-c2nc3ccccc3nc21)Oc1ccccc1
InChIInChI=1S/C33H26N2O4/c36-29(38-23-11-3-1-4-12-23)19-21-33(22-20-30(37)39-24-13-5-2-6-14-24)26-16-8-7-15-25(26)31-32(33)35-28-18-10-9-17-27(28)34-31/h1-18H,19-22H2
InChIKeyWHPIQXQCKFWFDE-UHFFFAOYSA-N
MW514.58 g/mol
LogP6.67
Rot. Bonds8

About phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate

phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate (PubChem CID 167025776) has the molecular formula C33H26N2O4 and a molecular weight of 514.58 g/mol. Its IUPAC name is phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate.

Molecular Properties

Compound Namephenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate
PubChem CID167025776
Molecular FormulaC33H26N2O4
Molecular Weight514.58 g/mol
Exact Mass514.19
IUPAC Namephenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate
SMILESO=C(CCC1(CCC(=O)Oc2ccccc2)c2ccccc2-c2nc3ccccc3nc21)Oc1ccccc1
InChIInChI=1S/C33H26N2O4/c36-29(38-23-11-3-1-4-12-23)19-21-33(22-20-30(37)39-24-13-5-2-6-14-24)26-16-8-7-15-25(26)31-32(33)35-28-18-10-9-17-27(28)34-31/h1-18H,19-22H2
InChIKeyWHPIQXQCKFWFDE-UHFFFAOYSA-N
XLogP6.67
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
CID 163839127
methyl 3-(7,8-dimethyl-11-propylindeno[1,2-b]quinoxalin-11-yl)propanoate
CID 169031689
phenyl 3-[17-(3-oxo-3-phenoxypropyl)-2,9,12-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,15-heptaen-17-yl]propanoate
CID 167025997
phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate
CID 167025995
3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
CID 170115255
phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate
CID 164705527
2-[11-[2-(2-methylprop-2-enoyloxy)ethyl]indeno[1,2-b]quinoxalin-11-yl]ethyl 2-methylprop-2-enoate
CID 168800313
2-[3-[7-fluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 168800315
phenyl 3-[2-[2-[[9-(3-oxo-3-phenoxypropyl)fluoren-9-yl]methyl]phenyl]phenyl]propanoate
CID 118345022
methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate
CID 167025801
phenyl 2-[11-[[11-[(11-benzylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]acetate
CID 164705563
3-[11-(2-carboxyethyl)indeno[1,2-b]quinolin-11-yl]propanoic acid
CID 1248929

Frequently Asked Questions

What is the IUPAC name of phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate?
The IUPAC name of phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate (CID 167025776) is phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate.
What is the SMILES notation for phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate?
The canonical SMILES for phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate is O=C(CCC1(CCC(=O)Oc2ccccc2)c2ccccc2-c2nc3ccccc3nc21)Oc1ccccc1.
What is the InChIKey of phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate?
The InChIKey is WHPIQXQCKFWFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O4/c36-29(38-23-11-3-1-4-12-23)19-21-33(22-20-30(37)39-24-13-5-2-6-14-24)26-16-8-7-15-25(26)31-32(33)35-28-18-10-9-17-27(28)34-31/h1-18H,19-22H2.
What are the key properties of phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate?
phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate has a molecular weight of 514.58 g/mol, XLogP of 6.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate is sourced from PubChem (CID 167025776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).