tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate

C23H26O5 — CID 154396740

IUPACtert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C(=O)c2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C23H26O5/c1-23(2,3)28-21(25)14-7-17-5-8-18(9-6-17)22(26)19-10-12-20(13-11-19)27-16-4-15-24/h5-14,24H,4,15-16H2,1-3H3
InChIKeyYDSBGBOEBCZIDX-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.03
Rot. Bonds8

About tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate

tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate (PubChem CID 154396740) has the molecular formula C23H26O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate
PubChem CID154396740
Molecular FormulaC23H26O5
Molecular Weight382.46 g/mol
Exact Mass382.18
IUPAC Nametert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1ccc(C(=O)c2ccc(OCCCO)cc2)cc1
InChIInChI=1S/C23H26O5/c1-23(2,3)28-21(25)14-7-17-5-8-18(9-6-17)22(26)19-10-12-20(13-11-19)27-16-4-15-24/h5-14,24H,4,15-16H2,1-3H3
InChIKeyYDSBGBOEBCZIDX-UHFFFAOYSA-N
XLogP4.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

tert-butyl 3-[4-[4-(8-hydroxyoctoxy)benzoyl]phenyl]prop-2-enoate
CID 154344431
butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate
CID 170308257
methyl (E)-3-[4-[4-(6-hydroxyhexoxy)benzoyl]phenyl]prop-2-enoate
CID 90399471
tert-butyl (E)-3-[4-(4-pentoxyphenyl)phenyl]prop-2-enoate
CID 22925871
tert-butyl 3-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoate
CID 69301263
[4-(6-hydroxyhexoxy)phenyl]-[4-[(E)-prop-1-enyl]phenyl]methanone
CID 144696670
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
5-[4-[(E)-3-(2-iodopropan-2-yloxy)-3-oxoprop-1-enyl]phenoxy]pentanoic acid
CID 163788466
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
(4-chlorophenyl)-[4-(3-hydroxypropoxy)phenyl]methanone
CID 70878263
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate (CID 154396740) is tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1ccc(C(=O)c2ccc(OCCCO)cc2)cc1.
What is the InChIKey of tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate?
The InChIKey is YDSBGBOEBCZIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O5/c1-23(2,3)28-21(25)14-7-17-5-8-18(9-6-17)22(26)19-10-12-20(13-11-19)27-16-4-15-24/h5-14,24H,4,15-16H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate?
tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate has a molecular weight of 382.46 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate is sourced from PubChem (CID 154396740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).