2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate

C22H26O4 — CID 75164827

IUPAC2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCCc2ccccc2)cc(OC)c1C(C)C
InChIInChI=1S/C22H26O4/c1-16(2)22-19(24-3)14-18(15-20(22)25-4)10-11-21(23)26-13-12-17-8-6-5-7-9-17/h5-11,14-16H,12-13H2,1-4H3
InChIKeyPAEIVYGKNIRFRQ-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.63
Rot. Bonds8

About 2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate

2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate (PubChem CID 75164827) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate
PubChem CID75164827
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate
SMILESCOc1cc(C=CC(=O)OCCc2ccccc2)cc(OC)c1C(C)C
InChIInChI=1S/C22H26O4/c1-16(2)22-19(24-3)14-18(15-20(22)25-4)10-11-21(23)26-13-12-17-8-6-5-7-9-17/h5-11,14-16H,12-13H2,1-4H3
InChIKeyPAEIVYGKNIRFRQ-UHFFFAOYSA-N
XLogP4.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
2-(3,4-dimethoxyphenyl)ethyl (E)-3-phenylprop-2-enoate
CID 155112210
2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate
CID 138558211
2-(4-hydroxyphenyl)ethyl (E)-3-(4-amino-3-methoxyphenyl)prop-2-enoate
CID 127049906
2-phenylethyl (E)-but-2-enoate
CID 5354304
4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
CID 54472095
2-(2-chlorophenoxy)ethyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6271589
2-(3-ethoxy-4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 146223044
2-phenylethyl (E)-6-methylhept-2-enoate
CID 155384300
[3-methoxy-5-[(E)-2-phenylethenyl]-2-propan-2-ylphenyl] dihydrogen phosphite
CID 167457273
2-methoxyethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 86717646
[2-butanoyloxy-4-[(E)-3-oxo-3-(3-phenylpropoxy)prop-1-enyl]phenyl] butanoate
CID 56847146

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate?
The IUPAC name of 2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate (CID 75164827) is 2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate.
What is the SMILES notation for 2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate?
The canonical SMILES for 2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate is COc1cc(C=CC(=O)OCCc2ccccc2)cc(OC)c1C(C)C.
What is the InChIKey of 2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate?
The InChIKey is PAEIVYGKNIRFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-16(2)22-19(24-3)14-18(15-20(22)25-4)10-11-21(23)26-13-12-17-8-6-5-7-9-17/h5-11,14-16H,12-13H2,1-4H3.
What are the key properties of 2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate?
2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate has a molecular weight of 354.45 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 3-(3,5-dimethoxy-4-propan-2-ylphenyl)prop-2-enoate is sourced from PubChem (CID 75164827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).