butane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane

C35H46N2O2 — CID 145465402

IUPACbutane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane
SMILESC=C/C(C)=C\C=C(/C)C#Cc1ccc(-c2nc3ccncc3c(C(C)=O)c2OC)cc1.CC.CC.CCCC
InChIInChI=1S/C27H24N2O2.C4H10.2C2H6/c1-6-18(2)7-8-19(3)9-10-21-11-13-22(14-12-21)26-27(31-5)25(20(4)30)23-17-28-16-15-24(23)29-26;1-3-4-2;2*1-2/h6-8,11-17H,1H2,2-5H3;3-4H2,1-2H3;2*1-2H3/b18-7-,19-8+;;;
InChIKeyADVBHPJGQGUFOM-NUTFOQHBSA-N
MW526.77 g/mol
LogP9.80
Rot. Bonds6

About butane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane

butane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane (PubChem CID 145465402) has the molecular formula C35H46N2O2 and a molecular weight of 526.77 g/mol. Its IUPAC name is butane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane.

Molecular Properties

Compound Namebutane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane
PubChem CID145465402
Molecular FormulaC35H46N2O2
Molecular Weight526.77 g/mol
Exact Mass526.36
IUPAC Namebutane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane
SMILESC=C/C(C)=C\C=C(/C)C#Cc1ccc(-c2nc3ccncc3c(C(C)=O)c2OC)cc1.CC.CC.CCCC
InChIInChI=1S/C27H24N2O2.C4H10.2C2H6/c1-6-18(2)7-8-19(3)9-10-21-11-13-22(14-12-21)26-27(31-5)25(20(4)30)23-17-28-16-15-24(23)29-26;1-3-4-2;2*1-2/h6-8,11-17H,1H2,2-5H3;3-4H2,1-2H3;2*1-2H3/b18-7-,19-8+;;;
InChIKeyADVBHPJGQGUFOM-NUTFOQHBSA-N
XLogP9.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-[4-[2-[4-(3-hydroxypropyl)phenyl]ethynyl]phenyl]-3-methoxy-1,6-naphthyridine-4-carboxamide
CID 25059854
1-[3-chloro-2-[4-(4-propylphenyl)phenyl]-1,6-naphthyridin-4-yl]ethanone;methanol
CID 145464823
2-[4-[4-[(cyanomethylamino)methyl]phenyl]phenyl]-N-hydroxy-3-methoxy-1,6-naphthyridine-4-carboxamide
CID 25061912
(NE)-N-ethylidenehydroxylamine;N-hydroxy-3-methoxy-2-[4-(4-methylphenyl)phenyl]-1,6-naphthyridine-4-carboxamide
CID 145465274
[(2R)-2-hydroxycyclopropyl]-[3-methoxy-2-[4-(4-methylsulfanylphenyl)phenyl]-1,6-naphthyridin-4-yl]methanone
CID 145465439
N-hydroxy-2-[4-[4-(4-hydroxypiperidin-1-yl)phenyl]phenyl]-3-methoxy-1,6-naphthyridine-4-carboxamide
CID 25059852
N-hydroxy-2-[4-(2-hydroxy-2,3-dihydro-1H-inden-5-yl)phenyl]-3-methoxy-1,6-naphthyridine-4-carboxamide
CID 25062460
1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone;ethane;prop-1-en-2-ol
CID 145464888
5-hydroxy-3-methoxy-2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-thiophen-2-ylpyridine-4-carboxamide
CID 91451913
1-[2-[4-(4-chlorophenyl)phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone
CID 145464994
1-[2-[4-[4-[(E)-but-2-en-2-yl]phenyl]phenyl]-5-ethenyl-3-methoxy-6-[(Z)-prop-1-enyl]-4-pyridinyl]ethanone
CID 145464889
N-[(4-butylphenyl)methyl]-4-(4-ethenyl-3-methyl-1,6-naphthyridin-2-yl)aniline;ethane
CID 145465344

Frequently Asked Questions

What is the IUPAC name of butane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane?
The IUPAC name of butane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane (CID 145465402) is butane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane.
What is the SMILES notation for butane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane?
The canonical SMILES for butane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane is C=C/C(C)=C\C=C(/C)C#Cc1ccc(-c2nc3ccncc3c(C(C)=O)c2OC)cc1.CC.CC.CCCC.
What is the InChIKey of butane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane?
The InChIKey is ADVBHPJGQGUFOM-NUTFOQHBSA-N. The full InChI is InChI=1S/C27H24N2O2.C4H10.2C2H6/c1-6-18(2)7-8-19(3)9-10-21-11-13-22(14-12-21)26-27(31-5)25(20(4)30)23-17-28-16-15-24(23)29-26;1-3-4-2;2*1-2/h6-8,11-17H,1H2,2-5H3;3-4H2,1-2H3;2*1-2H3/b18-7-,19-8+;;;.
What are the key properties of butane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane?
butane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane has a molecular weight of 526.77 g/mol, XLogP of 9.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-[2-[4-[(3E,5Z)-3,6-dimethylocta-3,5,7-trien-1-ynyl]phenyl]-3-methoxy-1,6-naphthyridin-4-yl]ethanone;ethane is sourced from PubChem (CID 145465402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).