phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate

C24H26O2 — CID 175244002

IUPACphenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCCC(C)CC1(C(=O)Oc2ccccc2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C24H26O2/c1-3-19(2)18-24(23(25)26-22-12-8-5-9-13-22)16-14-21(15-17-24)20-10-6-4-7-11-20/h4-16,19H,3,17-18H2,1-2H3
InChIKeyLUXOZMFUNFJQMR-UHFFFAOYSA-N
MW346.47 g/mol
LogP6.06
Rot. Bonds6

About phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate

phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 175244002) has the molecular formula C24H26O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namephenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate
PubChem CID175244002
Molecular FormulaC24H26O2
Molecular Weight346.47 g/mol
Exact Mass346.19
IUPAC Namephenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate
SMILESCCC(C)CC1(C(=O)Oc2ccccc2)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C24H26O2/c1-3-19(2)18-24(23(25)26-22-12-8-5-9-13-22)16-14-21(15-17-24)20-10-6-4-7-11-20/h4-16,19H,3,17-18H2,1-2H3
InChIKeyLUXOZMFUNFJQMR-UHFFFAOYSA-N
XLogP6.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diphenyl 4-phenylcyclohexa-2,4-diene-1,1-dicarboxylate
CID 69344800
ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 154480579
2-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
CID 170991718
[4-(4-undecylsulfanylphenyl)phenyl] 1-pentylsulfanyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 70388552
3-phenyl-2-[4-[4-[(4-phenyl-1-propylcyclohexa-2,4-diene-1-carbonyl)amino]phenyl]phenoxy]propanoic acid
CID 143025653
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
1-(4-phenyl-1-propylcyclohexa-2,4-dien-1-yl)propane-1,2-diol
CID 175269235
1-methyl-4-phenylcyclohexa-2,4-dien-1-ol
CID 70019499
prop-2-enyl 4-(4-phenylphenyl)-1-prop-2-enoxycyclohexa-2,4-diene-1-carboxylate
CID 70364364
methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride
CID 174654867
phenyl 3,5-dimethylheptanoate
CID 142632376

Frequently Asked Questions

What is the IUPAC name of phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate (CID 175244002) is phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate is CCC(C)CC1(C(=O)Oc2ccccc2)C=CC(c2ccccc2)=CC1.
What is the InChIKey of phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is LUXOZMFUNFJQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O2/c1-3-19(2)18-24(23(25)26-22-12-8-5-9-13-22)16-14-21(15-17-24)20-10-6-4-7-11-20/h4-16,19H,3,17-18H2,1-2H3.
What are the key properties of phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate?
phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-(2-methylbutyl)-4-phenylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 175244002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).