ethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene

C44H56N2O4 — CID 167689540

IUPACethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene
SMILESC.C.CC.CC.CCCc1ccc(-c2ccc(CCC)cc2)cc1.O=C1C=CC(=O)N1c1ccccc1.O=C1C=CC(=O)N1c1ccccc1
InChIInChI=1S/C18H22.2C10H7NO2.2C2H6.2CH4/c1-3-5-15-7-11-17(12-8-15)18-13-9-16(6-4-2)10-14-18;2*12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;2*1-2;;/h7-14H,3-6H2,1-2H3;2*1-7H;2*1-2H3;2*1H4
InChIKeyWSJJCPIKKBRPOF-UHFFFAOYSA-N
MW676.94 g/mol
LogP10.82
Rot. Bonds7

About ethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene

ethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene (PubChem CID 167689540) has the molecular formula C44H56N2O4 and a molecular weight of 676.94 g/mol. Its IUPAC name is ethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene.

Molecular Properties

Compound Nameethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene
PubChem CID167689540
Molecular FormulaC44H56N2O4
Molecular Weight676.94 g/mol
Exact Mass676.42
IUPAC Nameethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene
SMILESC.C.CC.CC.CCCc1ccc(-c2ccc(CCC)cc2)cc1.O=C1C=CC(=O)N1c1ccccc1.O=C1C=CC(=O)N1c1ccccc1
InChIInChI=1S/C18H22.2C10H7NO2.2C2H6.2CH4/c1-3-5-15-7-11-17(12-8-15)18-13-9-16(6-4-2)10-14-18;2*12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;2*1-2;;/h7-14H,3-6H2,1-2H3;2*1-7H;2*1-2H3;2*1H4
InChIKeyWSJJCPIKKBRPOF-UHFFFAOYSA-N
XLogP10.82
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.94
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-[4-[4-[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]ethyl]phenyl]phenyl]ethyl]phenyl]pyrrole-2,5-dione
CID 153418506
methane;1-phenylpyrrole-2,5-dione
CID 174935875
1-[4-[4-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]butyl]phenyl]phenyl]butyl]phenyl]pyrrole-2,5-dione
CID 153418521
1-[4-[[4-[4-[[4-(2,5-dioxopyrrol-1-yl)phenyl]methyl]phenyl]phenyl]methyl]phenyl]pyrrole-2,5-dione
CID 139363924
magnesium;1-phenyl-4-propylbenzene;bromide
CID 172966719
1-methyl-4-phenylbenzene;1-phenyl-4-propylbenzene
CID 143481088
ethane;2-methylbutane;1-phenyl-4-(4-propylphenyl)benzene
CID 144519167
N-methylmethanamine;molecular hydrogen;1-phenylpyrrole-2,5-dione
CID 145056952
CID 175306290
CID 175306290
1-[6-[4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]naphthalen-2-yl]pyrrole-2,5-dione
CID 145389647
ethane;1-ethyl-4-(4-propylphenyl)benzene
CID 142388235
ethane;4-(4-hydroxyphenyl)phenol;propylbenzene
CID 174751919

Frequently Asked Questions

What is the IUPAC name of ethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene?
The IUPAC name of ethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene (CID 167689540) is ethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene.
What is the SMILES notation for ethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene?
The canonical SMILES for ethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene is C.C.CC.CC.CCCc1ccc(-c2ccc(CCC)cc2)cc1.O=C1C=CC(=O)N1c1ccccc1.O=C1C=CC(=O)N1c1ccccc1.
What is the InChIKey of ethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene?
The InChIKey is WSJJCPIKKBRPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22.2C10H7NO2.2C2H6.2CH4/c1-3-5-15-7-11-17(12-8-15)18-13-9-16(6-4-2)10-14-18;2*12-9-6-7-10(13)11(9)8-4-2-1-3-5-8;2*1-2;;/h7-14H,3-6H2,1-2H3;2*1-7H;2*1-2H3;2*1H4.
What are the key properties of ethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene?
ethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene has a molecular weight of 676.94 g/mol, XLogP of 10.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;bis(1-phenylpyrrole-2,5-dione);1-propyl-4-(4-propylphenyl)benzene is sourced from PubChem (CID 167689540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).