2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate

C24H27NO6 — CID 20663791

IUPAC2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)Oc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C24H27NO6/c1-4-24(2,3)22(28)30-16-15-25-23(29)31-20-12-8-18(9-13-20)21(27)14-7-17-5-10-19(26)11-6-17/h5-14,26H,4,15-16H2,1-3H3,(H,25,29)/b14-7+
InChIKeyOKBKUWMJFKJEEA-VGOFMYFVSA-N
MW425.48 g/mol
LogP4.36
Rot. Bonds9

About 2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate

2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate (PubChem CID 20663791) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate
PubChem CID20663791
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCNC(=O)Oc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C24H27NO6/c1-4-24(2,3)22(28)30-16-15-25-23(29)31-20-12-8-18(9-13-20)21(27)14-7-17-5-10-19(26)11-6-17/h5-14,26H,4,15-16H2,1-3H3,(H,25,29)/b14-7+
InChIKeyOKBKUWMJFKJEEA-VGOFMYFVSA-N
XLogP4.36
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 153307221
4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxymethyl]benzoate
CID 140856684
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
(E)-3-[4-[6-(2,2-dimethylbutanoyloxy)hexoxy]phenyl]prop-2-enoic acid
CID 89449626
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 160765535
2-[(2,4-dimethyl-3-propan-2-ylpentan-3-yl)oxycarbonylamino]ethyl 2,2-dimethylbutanoate
CID 160743498
[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] methanesulfonate
CID 74381218
[4-[(E)-3-oxobut-1-enyl]phenoxy]methyl 2,2-dimethylbutanoate
CID 121352960
[4-[3-(4-methylphenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
CID 5088278
[4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate
CID 76574843
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
2-(3-phenylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 74046505

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate (CID 20663791) is 2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCNC(=O)Oc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1.
What is the InChIKey of 2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate?
The InChIKey is OKBKUWMJFKJEEA-VGOFMYFVSA-N. The full InChI is InChI=1S/C24H27NO6/c1-4-24(2,3)22(28)30-16-15-25-23(29)31-20-12-8-18(9-13-20)21(27)14-7-17-5-10-19(26)11-6-17/h5-14,26H,4,15-16H2,1-3H3,(H,25,29)/b14-7+.
What are the key properties of 2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate?
2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate has a molecular weight of 425.48 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]carbonylamino]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 20663791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).