benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate

C22H26O5 — CID 141278976

IUPACbenzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate
SMILESCCOC(COc1ccc(C=CC(=O)OCc2ccccc2)cc1)OCC
InChIInChI=1S/C22H26O5/c1-3-24-22(25-4-2)17-26-20-13-10-18(11-14-20)12-15-21(23)27-16-19-8-6-5-7-9-19/h5-15,22H,3-4,16-17H2,1-2H3
InChIKeyYBWXSNHPHCNJOK-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.22
Rot. Bonds11

About benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate

benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate (PubChem CID 141278976) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebenzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate
PubChem CID141278976
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Namebenzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate
SMILESCCOC(COc1ccc(C=CC(=O)OCc2ccccc2)cc1)OCC
InChIInChI=1S/C22H26O5/c1-3-24-22(25-4-2)17-26-20-13-10-18(11-14-20)12-15-21(23)27-16-19-8-6-5-7-9-19/h5-15,22H,3-4,16-17H2,1-2H3
InChIKeyYBWXSNHPHCNJOK-UHFFFAOYSA-N
XLogP4.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-ethoxybenzoate
CID 122226068
(E)-3-(4-ethoxyphenyl)-N-phenylmethoxyprop-2-enamide
CID 9227515
benzyl 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 5044807
benzyl (E)-3-(4-acetylphenyl)prop-2-enoate
CID 132608073
benzyl (E)-3-(4-tert-butylphenyl)prop-2-enoate
CID 67918730
3-(4-phenylmethoxyphenyl)prop-2-enoyl 3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 139936599
(4-phenylphenyl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486348
[4-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]phenyl] 4-tetradecoxybenzoate
CID 122226077
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
ethyl 3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 131847797
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
(4-methylphenyl) (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175340

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate?
The IUPAC name of benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate (CID 141278976) is benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate?
The canonical SMILES for benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate is CCOC(COc1ccc(C=CC(=O)OCc2ccccc2)cc1)OCC.
What is the InChIKey of benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate?
The InChIKey is YBWXSNHPHCNJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-3-24-22(25-4-2)17-26-20-13-10-18(11-14-20)12-15-21(23)27-16-19-8-6-5-7-9-19/h5-15,22H,3-4,16-17H2,1-2H3.
What are the key properties of benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate?
benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate has a molecular weight of 370.45 g/mol, XLogP of 4.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(2,2-diethoxyethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 141278976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).