(2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate

C20H22O2 — CID 4940161

IUPAC(2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate
SMILESCc1ccc(OC(=O)C=Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C20H22O2/c1-15-10-12-18(17(14-15)20(2,3)4)22-19(21)13-11-16-8-6-5-7-9-16/h5-14H,1-4H3
InChIKeyAKCYWLMBGMVDQV-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.91
Rot. Bonds3

About (2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate

(2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate (PubChem CID 4940161) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is (2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate
PubChem CID4940161
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name(2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate
SMILESCc1ccc(OC(=O)C=Cc2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C20H22O2/c1-15-10-12-18(17(14-15)20(2,3)4)22-19(21)13-11-16-8-6-5-7-9-16/h5-14H,1-4H3
InChIKeyAKCYWLMBGMVDQV-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 108568664
(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6240142
(6-methyl-2-oxo-1H-quinolin-4-yl) (E)-3-phenylprop-2-enoate
CID 6265998
(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 19177201
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
(2,4-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6128285
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
(2-tert-butyl-4-methylphenyl) 2-methylprop-2-enoate
CID 19934094
5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854493
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
(4-phenylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 6275541

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate?
The IUPAC name of (2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate (CID 4940161) is (2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate.
What is the SMILES notation for (2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate?
The canonical SMILES for (2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate is Cc1ccc(OC(=O)C=Cc2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of (2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate?
The InChIKey is AKCYWLMBGMVDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-15-10-12-18(17(14-15)20(2,3)4)22-19(21)13-11-16-8-6-5-7-9-16/h5-14H,1-4H3.
What are the key properties of (2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate?
(2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate has a molecular weight of 294.39 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate is sourced from PubChem (CID 4940161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).