acetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene

C37H50N2O2 — CID 142078260

IUPACacetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene
SMILESC#C.CC.CC.CC.CC(=O)c1ccc(Nc2cccc(-c3ccccc3)c2)cc1.Cc1ccc(C)cc1.NC=O
InChIInChI=1S/C20H17NO.C8H10.3C2H6.C2H2.CH3NO/c1-15(22)16-10-12-19(13-11-16)21-20-9-5-8-18(14-20)17-6-3-2-4-7-17;1-7-3-5-8(2)6-4-7;4*1-2;2-1-3/h2-14,21H,1H3;3-6H,1-2H3;3*1-2H3;1-2H;1H,(H2,2,3)
InChIKeyHWGWWRAKQIPUHZ-UHFFFAOYSA-N
MW554.82 g/mol
LogP10.03
Rot. Bonds4

About acetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene

acetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene (PubChem CID 142078260) has the molecular formula C37H50N2O2 and a molecular weight of 554.82 g/mol. Its IUPAC name is acetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene.

Molecular Properties

Compound Nameacetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene
PubChem CID142078260
Molecular FormulaC37H50N2O2
Molecular Weight554.82 g/mol
Exact Mass554.39
IUPAC Nameacetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene
SMILESC#C.CC.CC.CC.CC(=O)c1ccc(Nc2cccc(-c3ccccc3)c2)cc1.Cc1ccc(C)cc1.NC=O
InChIInChI=1S/C20H17NO.C8H10.3C2H6.C2H2.CH3NO/c1-15(22)16-10-12-19(13-11-16)21-20-9-5-8-18(14-20)17-6-3-2-4-7-17;1-7-3-5-8(2)6-4-7;4*1-2;2-1-3/h2-14,21H,1H3;3-6H,1-2H3;3*1-2H3;1-2H;1H,(H2,2,3)
InChIKeyHWGWWRAKQIPUHZ-UHFFFAOYSA-N
XLogP10.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.82
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methane;1-methyl-3-[4-(4-methylphenyl)phenyl]benzene;1-phenylethanone
CID 160788394
N-phenyl-3-(4-phenylphenyl)aniline
CID 58389913
ethane;1-(4-phenylphenyl)ethanone
CID 123256888
3-(4-acetylanilino)benzoic acid
CID 11184397
2-(4-acetylanilino)-4-phenylbenzoic acid
CID 68960140
N-[4-(4-anilinophenyl)phenyl]-3-methylaniline
CID 90221896
1-[4-(3-phenylmethoxyanilino)phenyl]ethanone
CID 174285774
1,1'-biphenyl;3-methyl-N-phenylaniline
CID 19838437
N-(4-ethylphenyl)-3-phenylaniline
CID 142244163
formaldehyde;1-(4-phenylphenyl)ethanone
CID 70138371
1,1'-biphenyl;ethane;bis(1-phenylethanone)
CID 90714339
2-[3-(4-methylanilino)phenyl]acetic acid
CID 155290701

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene?
The IUPAC name of acetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene (CID 142078260) is acetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene.
What is the SMILES notation for acetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene?
The canonical SMILES for acetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene is C#C.CC.CC.CC.CC(=O)c1ccc(Nc2cccc(-c3ccccc3)c2)cc1.Cc1ccc(C)cc1.NC=O.
What is the InChIKey of acetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene?
The InChIKey is HWGWWRAKQIPUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO.C8H10.3C2H6.C2H2.CH3NO/c1-15(22)16-10-12-19(13-11-16)21-20-9-5-8-18(14-20)17-6-3-2-4-7-17;1-7-3-5-8(2)6-4-7;4*1-2;2-1-3/h2-14,21H,1H3;3-6H,1-2H3;3*1-2H3;1-2H;1H,(H2,2,3).
What are the key properties of acetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene?
acetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene has a molecular weight of 554.82 g/mol, XLogP of 10.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;formamide;1-[4-(3-phenylanilino)phenyl]ethanone;1,4-xylene is sourced from PubChem (CID 142078260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).