acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene

C38H55NO — CID 144998487

IUPACacetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene
SMILESC#C.C/C=C(/C)c1ccc(C(=O)N2CCCCCC2)cc1C.C=C(C)C.C=C/C(=C\C)c1ccccc1C.CC
InChIInChI=1S/C18H25NO.C12H14.C4H8.C2H6.C2H2/c1-4-14(2)17-10-9-16(13-15(17)3)18(20)19-11-7-5-6-8-12-19;1-4-11(5-2)12-9-7-6-8-10(12)3;1-4(2)3;2*1-2/h4,9-10,13H,5-8,11-12H2,1-3H3;4-9H,1H2,2-3H3;1H2,2-3H3;1-2H3;1-2H/b14-4-;11-5+;;;
InChIKeyNRCGTXRCZLKARL-HKJJYKFWSA-N
MW541.86 g/mol
LogP10.88
Rot. Bonds4

About acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene

acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene (PubChem CID 144998487) has the molecular formula C38H55NO and a molecular weight of 541.86 g/mol. Its IUPAC name is acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene.

Molecular Properties

Compound Nameacetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene
PubChem CID144998487
Molecular FormulaC38H55NO
Molecular Weight541.86 g/mol
Exact Mass541.43
IUPAC Nameacetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene
SMILESC#C.C/C=C(/C)c1ccc(C(=O)N2CCCCCC2)cc1C.C=C(C)C.C=C/C(=C\C)c1ccccc1C.CC
InChIInChI=1S/C18H25NO.C12H14.C4H8.C2H6.C2H2/c1-4-14(2)17-10-9-16(13-15(17)3)18(20)19-11-7-5-6-8-12-19;1-4-11(5-2)12-9-7-6-8-10(12)3;1-4(2)3;2*1-2/h4,9-10,13H,5-8,11-12H2,1-3H3;4-9H,1H2,2-3H3;1H2,2-3H3;1-2H3;1-2H/b14-4-;11-5+;;;
InChIKeyNRCGTXRCZLKARL-HKJJYKFWSA-N
XLogP10.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.86
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene with MolForge

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Related Compounds

azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone
CID 144998488
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
2-methyl-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 17123959
azocan-1-yl-[4-(ethylamino)-3-methylphenyl]methanone
CID 63209492
1-(azocan-1-yl)-2-[2-methyl-4-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 71934936
(3-ethynyl-4-methylphenyl)-piperidin-1-ylmethanone
CID 154827556
benzene-1,4-dicarboxamide;3-methyl-4-(piperidine-1-carbonyl)benzamide
CID 66934139
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(3-bromo-4-methylphenyl)-piperidin-1-ylmethanone
CID 675721
(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 168513476
(2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545755
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040

Frequently Asked Questions

What is the IUPAC name of acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene?
The IUPAC name of acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene (CID 144998487) is acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene.
What is the SMILES notation for acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene?
The canonical SMILES for acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene is C#C.C/C=C(/C)c1ccc(C(=O)N2CCCCCC2)cc1C.C=C(C)C.C=C/C(=C\C)c1ccccc1C.CC.
What is the InChIKey of acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene?
The InChIKey is NRCGTXRCZLKARL-HKJJYKFWSA-N. The full InChI is InChI=1S/C18H25NO.C12H14.C4H8.C2H6.C2H2/c1-4-14(2)17-10-9-16(13-15(17)3)18(20)19-11-7-5-6-8-12-19;1-4-11(5-2)12-9-7-6-8-10(12)3;1-4(2)3;2*1-2/h4,9-10,13H,5-8,11-12H2,1-3H3;4-9H,1H2,2-3H3;1H2,2-3H3;1-2H3;1-2H/b14-4-;11-5+;;;.
What are the key properties of acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene?
acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene has a molecular weight of 541.86 g/mol, XLogP of 10.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;azepan-1-yl-[4-[(Z)-but-2-en-2-yl]-3-methylphenyl]methanone;ethane;1-methyl-2-[(3E)-penta-1,3-dien-3-yl]benzene;2-methylprop-1-ene is sourced from PubChem (CID 144998487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).