pentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate

C25H28O2 — CID 139822832

IUPACpentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCOC(=O)C1(c2ccc(-c3ccccc3)cc2)C=CC=C[C@@H]1C
InChIInChI=1S/C25H28O2/c1-3-4-10-19-27-24(26)25(18-9-8-11-20(25)2)23-16-14-22(15-17-23)21-12-6-5-7-13-21/h5-9,11-18,20H,3-4,10,19H2,1-2H3/t20-,25?/m0/s1
InChIKeyOXROSZLXOPNMDJ-JINQPTGOSA-N
MW360.50 g/mol
LogP6.09
Rot. Bonds7

About pentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate

pentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 139822832) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is pentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namepentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID139822832
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Namepentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCCCCOC(=O)C1(c2ccc(-c3ccccc3)cc2)C=CC=C[C@@H]1C
InChIInChI=1S/C25H28O2/c1-3-4-10-19-27-24(26)25(18-9-8-11-20(25)2)23-16-14-22(15-17-23)21-12-6-5-7-13-21/h5-9,11-18,20H,3-4,10,19H2,1-2H3/t20-,25?/m0/s1
InChIKeyOXROSZLXOPNMDJ-JINQPTGOSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

decyl 2-(4-phenylphenyl)acetate
CID 121280824
hexyl (2-phenylphenyl) carbonate
CID 67180373
1,1'-biphenyl;butyl benzoate
CID 67401065
dipentyl fluorene-9,9-dicarboxylate
CID 126715860
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate
CID 158677029
dioctyl 7,8-diazabicyclo[4.2.0]octa-2,4,7-triene-1,6-dicarboxylate
CID 174649188
pentyl (2S)-2-phenylpropanoate
CID 70845237
dioctyl 1,3-benzodioxole-2,2-dicarboxylate
CID 139836518
1-pentoxy-4-phenylbenzene
CID 7021155

Frequently Asked Questions

What is the IUPAC name of pentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of pentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate (CID 139822832) is pentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for pentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for pentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate is CCCCCOC(=O)C1(c2ccc(-c3ccccc3)cc2)C=CC=C[C@@H]1C.
What is the InChIKey of pentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is OXROSZLXOPNMDJ-JINQPTGOSA-N. The full InChI is InChI=1S/C25H28O2/c1-3-4-10-19-27-24(26)25(18-9-8-11-20(25)2)23-16-14-22(15-17-23)21-12-6-5-7-13-21/h5-9,11-18,20H,3-4,10,19H2,1-2H3/t20-,25?/m0/s1.
What are the key properties of pentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate?
pentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (6S)-6-methyl-1-(4-phenylphenyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 139822832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).