acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene

C31H40O — CID 145465538

IUPACacetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene
SMILESC=C(/C=C(/C)c1ccccc1C)c1ccc(-c2cccc(C)c2)cc1.CC.CC.CC=O
InChIInChI=1S/C25H24.C2H4O.2C2H6/c1-18-8-7-10-24(16-18)23-14-12-22(13-15-23)20(3)17-21(4)25-11-6-5-9-19(25)2;1-2-3;2*1-2/h5-17H,3H2,1-2,4H3;2H,1H3;2*1-2H3/b21-17-;;;
InChIKeyJTVLYIDXXNSGFU-SUTOWYOESA-N
MW428.66 g/mol
LogP9.34
Rot. Bonds4

About acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene

acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene (PubChem CID 145465538) has the molecular formula C31H40O and a molecular weight of 428.66 g/mol. Its IUPAC name is acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene.

Molecular Properties

Compound Nameacetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene
PubChem CID145465538
Molecular FormulaC31H40O
Molecular Weight428.66 g/mol
Exact Mass428.31
IUPAC Nameacetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene
SMILESC=C(/C=C(/C)c1ccccc1C)c1ccc(-c2cccc(C)c2)cc1.CC.CC.CC=O
InChIInChI=1S/C25H24.C2H4O.2C2H6/c1-18-8-7-10-24(16-18)23-14-12-22(13-15-23)20(3)17-21(4)25-11-6-5-9-19(25)2;1-2-3;2*1-2/h5-17H,3H2,1-2,4H3;2H,1H3;2*1-2H3/b21-17-;;;
InChIKeyJTVLYIDXXNSGFU-SUTOWYOESA-N
XLogP9.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.66
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]phenyl]-3,4-dihydro-2H-chromene
CID 145465308
1-[4-[4-[(3Z)-5-methyl-4-(2-methylphenyl)hexa-1,3,5-trien-2-yl]phenyl]phenyl]ethanone
CID 145465219
4-chloro-2-methyl-1-prop-1-en-2-ylbenzene;1-methyl-3-phenylbenzene;propan-2-one;1,2-xylene
CID 155691081
1-[3-(4-methylphenyl)phenyl]-N-[(1Z)-3-(4-methylphenyl)-1-phenylbuta-1,3-dienyl]ethanimine
CID 144588515
ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051
5-[(3Z)-4-(2-methylphenyl)penta-1,3-dien-2-yl]-7,12-diphenylbenzo[k]fluoranthene
CID 143708183
ethane;methane;1-methyl-3-[4-(4-methylphenyl)phenyl]benzene;1-phenylethanone
CID 160788394
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
ethane;1-methyl-3-phenylbenzene
CID 142040878
(Z)-but-2-ene;1-methyl-3-(4-phenylphenyl)benzene;prop-1-ene
CID 145212075
1-[(3E,5E)-4-(3,5-diphenylphenyl)-6-(4-methylphenyl)hepta-1,3,5-trien-2-yl]-3,5-diphenylbenzene
CID 144969249
(Z)-4-(2-methylphenyl)pent-3-en-2-one
CID 67605542

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene?
The IUPAC name of acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene (CID 145465538) is acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene.
What is the SMILES notation for acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene?
The canonical SMILES for acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene is C=C(/C=C(/C)c1ccccc1C)c1ccc(-c2cccc(C)c2)cc1.CC.CC.CC=O.
What is the InChIKey of acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene?
The InChIKey is JTVLYIDXXNSGFU-SUTOWYOESA-N. The full InChI is InChI=1S/C25H24.C2H4O.2C2H6/c1-18-8-7-10-24(16-18)23-14-12-22(13-15-23)20(3)17-21(4)25-11-6-5-9-19(25)2;1-2-3;2*1-2/h5-17H,3H2,1-2,4H3;2H,1H3;2*1-2H3/b21-17-;;;.
What are the key properties of acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene?
acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene has a molecular weight of 428.66 g/mol, XLogP of 9.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;1-methyl-2-[(2Z)-4-[4-(3-methylphenyl)phenyl]penta-2,4-dien-2-yl]benzene is sourced from PubChem (CID 145465538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).