(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C25H32O4 — CID 6240142

IUPAC(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1OC
InChIInChI=1S/C25H32O4/c1-24(2,3)18-11-13-20(19(16-18)25(4,5)6)29-23(26)14-10-17-9-12-21(27-7)22(15-17)28-8/h9-16H,1-8H3/b14-10+
InChIKeyJDMBEYGYWIZYIG-GXDHUFHOSA-N
MW396.53 g/mol
LogP5.92
Rot. Bonds5

About (2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 6240142) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID6240142
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1OC
InChIInChI=1S/C25H32O4/c1-24(2,3)18-11-13-20(19(16-18)25(4,5)6)29-23(26)14-10-17-9-12-21(27-7)22(15-17)28-8/h9-16H,1-8H3/b14-10+
InChIKeyJDMBEYGYWIZYIG-GXDHUFHOSA-N
XLogP5.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19173379
(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 720791
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
(2,4-ditert-butylphenyl) (E)-3-ethoxyprop-2-enoate
CID 84820548
(2-tert-butyl-4-methylphenyl) 3-phenylprop-2-enoate
CID 4940161
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
3-[4-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoic acid
CID 67544922
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid;ethane;2-methylpropan-2-ol
CID 142376812
(4-bromo-2,6-dimethylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 3307502

Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 6240142) is (2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1OC.
What is the InChIKey of (2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is JDMBEYGYWIZYIG-GXDHUFHOSA-N. The full InChI is InChI=1S/C25H32O4/c1-24(2,3)18-11-13-20(19(16-18)25(4,5)6)29-23(26)14-10-17-9-12-21(27-7)22(15-17)28-8/h9-16H,1-8H3/b14-10+.
What are the key properties of (2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
(2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 396.53 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6240142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).