[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate

C27H26O4 — CID 7710062

IUPAC[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H26O4/c1-27(2,3)21-14-9-19(10-15-21)11-18-24(28)23-7-5-6-8-25(23)31-26(29)20-12-16-22(30-4)17-13-20/h5-18H,1-4H3/b18-11+
InChIKeyGOJHJCHGDAZNLX-WOJGMQOQSA-N
MW414.50 g/mol
LogP6.11
Rot. Bonds6

About [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate

[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate (PubChem CID 7710062) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
PubChem CID7710062
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccccc2C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C27H26O4/c1-27(2,3)21-14-9-19(10-15-21)11-18-24(28)23-7-5-6-8-25(23)31-26(29)20-12-16-22(30-4)17-13-20/h5-18H,1-4H3/b18-11+
InChIKeyGOJHJCHGDAZNLX-WOJGMQOQSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 56.11
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

[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 3,4-dimethoxybenzoate
CID 7710037
[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 6124665
[2-[3-(4-fluorophenyl)prop-2-enoyl]-4-methylphenyl] 4-methoxybenzoate
CID 3721113
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3558585
[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-5-hydroxyphenyl] 4-methoxybenzoate
CID 156891832
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluorophenyl] 4-methoxybenzoate
CID 5108538
[2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]phenyl] 3-methoxybenzoate
CID 7710047
[4-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methoxybenzoate
CID 3558717
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
CID 20542196
(E)-3-(4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359470
[4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 2-methylbenzoate
CID 5089286
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate?
The IUPAC name of [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate (CID 7710062) is [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccccc2C(=O)/C=C/c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate?
The InChIKey is GOJHJCHGDAZNLX-WOJGMQOQSA-N. The full InChI is InChI=1S/C27H26O4/c1-27(2,3)21-14-9-19(10-15-21)11-18-24(28)23-7-5-6-8-25(23)31-26(29)20-12-16-22(30-4)17-13-20/h5-18H,1-4H3/b18-11+.
What are the key properties of [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate?
[2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate has a molecular weight of 414.50 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 7710062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).