methyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate

C22H24O4 — CID 121474347

IUPACmethyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(=O)c2ccc(OC)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C22H24O4/c1-22(2,3)18-14-17(11-12-19(18)25-4)21(24)16-9-6-15(7-10-16)8-13-20(23)26-5/h6-14H,1-5H3/b13-8+
InChIKeyPKAJOZPFRKJVTL-MDWZMJQESA-N
MW352.43 g/mol
LogP4.41
Rot. Bonds5

About methyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate

methyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate (PubChem CID 121474347) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is methyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate
PubChem CID121474347
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Namemethyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C(=O)c2ccc(OC)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C22H24O4/c1-22(2,3)18-14-17(11-12-19(18)25-4)21(24)16-9-6-15(7-10-16)8-13-20(23)26-5/h6-14H,1-5H3/b13-8+
InChIKeyPKAJOZPFRKJVTL-MDWZMJQESA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3-tert-butyl-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82090753
(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6240142
methyl (E)-3-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-carbonyl)phenyl]prop-2-enoate
CID 121474344
2-amino-1-(3-tert-butyl-4-methoxyphenyl)ethanone
CID 82048891
1-(3-tert-butyl-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 95468528
methyl (E)-3-(3-fluorosulfonyl-4-methoxyphenyl)prop-2-enoate
CID 165452564
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(E)-3-(3-tert-butyl-4-methoxyphenyl)but-2-enoic acid
CID 82049439
(E)-N-[3-(4-tert-butylbenzoyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 46772003
(3-tert-butyl-4-methoxyphenyl)-(2-fluorophenyl)methanone
CID 82073359
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
3-tert-butyl-4-methoxybenzaldehyde
CID 3774604

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate (CID 121474347) is methyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C(=O)c2ccc(OC)c(C(C)(C)C)c2)cc1.
What is the InChIKey of methyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate?
The InChIKey is PKAJOZPFRKJVTL-MDWZMJQESA-N. The full InChI is InChI=1S/C22H24O4/c1-22(2,3)18-14-17(11-12-19(18)25-4)21(24)16-9-6-15(7-10-16)8-13-20(23)26-5/h6-14H,1-5H3/b13-8+.
What are the key properties of methyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate?
methyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate has a molecular weight of 352.43 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-(3-tert-butyl-4-methoxybenzoyl)phenyl]prop-2-enoate is sourced from PubChem (CID 121474347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).