2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene

C31H36 — CID 142358936

IUPAC2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene
SMILESC=C(C)/C(=C/CC)C(CC)c1ccc(-c2ccc(-c3ccc(C)cc3)cc2)c(C)c1C
InChIInChI=1S/C31H36/c1-8-10-29(21(3)4)28(9-2)31-20-19-30(23(6)24(31)7)27-17-15-26(16-18-27)25-13-11-22(5)12-14-25/h10-20,28H,3,8-9H2,1-2,4-7H3/b29-10-
InChIKeyKLORSXFEADNMJS-DANHRZQXSA-N
MW408.63 g/mol
LogP9.35
Rot. Bonds7

About 2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene

2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene (PubChem CID 142358936) has the molecular formula C31H36 and a molecular weight of 408.63 g/mol. Its IUPAC name is 2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene.

Molecular Properties

Compound Name2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene
PubChem CID142358936
Molecular FormulaC31H36
Molecular Weight408.63 g/mol
Exact Mass408.28
IUPAC Name2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene
SMILESC=C(C)/C(=C/CC)C(CC)c1ccc(-c2ccc(-c3ccc(C)cc3)cc2)c(C)c1C
InChIInChI=1S/C31H36/c1-8-10-29(21(3)4)28(9-2)31-20-19-30(23(6)24(31)7)27-17-15-26(16-18-27)25-13-11-22(5)12-14-25/h10-20,28H,3,8-9H2,1-2,4-7H3/b29-10-
InChIKeyKLORSXFEADNMJS-DANHRZQXSA-N
XLogP9.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(4-prop-1-en-2-ylphenyl)benzene
CID 20594776
1-chloro-2,3-dimethyl-4-[4-(4-methylphenyl)phenyl]benzene
CID 170132314
methane;2-methylbuta-1,3-diene;1,4-xylene
CID 145089492
2-[4-(4-hydroxyphenyl)-2,3-dimethylphenyl]propanoic acid
CID 67119258
1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene
CID 122401758
1-methyl-4-[(E)-5-(2-methylprop-2-enylsulfanyl)-4-prop-1-en-2-ylhex-4-en-3-yl]benzene
CID 166073422
ethanol;methanol;1,4-xylene
CID 70196397
2-[2-(2-hydroxy-4-prop-1-en-2-ylphenyl)pent-1-en-3-yl]-5-methylphenol
CID 169239217
1-methyl-4-[4-[2-[(E)-pent-2-en-2-yl]cyclohexen-1-yl]phenyl]benzene
CID 142529113
[2-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 145122374
(5Z)-2-methyl-6-methylidene-5-[(Z)-2-methylpent-2-enylidene]cyclohexa-1,3-diene
CID 143566658
1-methyl-4-[4-[4-(2-methylbutyl)phenyl]phenoxy]benzene
CID 20641212

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene?
The IUPAC name of 2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene (CID 142358936) is 2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene.
What is the SMILES notation for 2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene?
The canonical SMILES for 2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene is C=C(C)/C(=C/CC)C(CC)c1ccc(-c2ccc(-c3ccc(C)cc3)cc2)c(C)c1C.
What is the InChIKey of 2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene?
The InChIKey is KLORSXFEADNMJS-DANHRZQXSA-N. The full InChI is InChI=1S/C31H36/c1-8-10-29(21(3)4)28(9-2)31-20-19-30(23(6)24(31)7)27-17-15-26(16-18-27)25-13-11-22(5)12-14-25/h10-20,28H,3,8-9H2,1-2,4-7H3/b29-10-.
What are the key properties of 2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene?
2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene has a molecular weight of 408.63 g/mol, XLogP of 9.35, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[4-(4-methylphenyl)phenyl]-4-[(E)-4-prop-1-en-2-ylhept-4-en-3-yl]benzene is sourced from PubChem (CID 142358936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).