methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate

C21H22O3 — CID 70452071

IUPACmethyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2ccc(O)c(CC=C(C)C)c2)cc1
InChIInChI=1S/C21H22O3/c1-15(2)4-8-19-14-18(11-12-20(19)22)17-9-5-16(6-10-17)7-13-21(23)24-3/h4-7,9-14,22H,8H2,1-3H3/b13-7+
InChIKeyIGQWKQAPKPFUHF-NTUHNPAUSA-N
MW322.40 g/mol
LogP4.75
Rot. Bonds5

About methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate (PubChem CID 70452071) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate
PubChem CID70452071
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Namemethyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2ccc(O)c(CC=C(C)C)c2)cc1
InChIInChI=1S/C21H22O3/c1-15(2)4-8-19-14-18(11-12-20(19)22)17-9-5-16(6-10-17)7-13-21(23)24-3/h4-7,9-14,22H,8H2,1-3H3/b13-7+
InChIKeyIGQWKQAPKPFUHF-NTUHNPAUSA-N
XLogP4.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 118706856
methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 163008287
methyl (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoate
CID 14730824
(Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 58645080
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
methyl 3-[4-(3,5-difluorophenyl)phenyl]prop-2-enoate
CID 77236379
2-hydroxy-5-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 66771929
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate
CID 163185203
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 5316802
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-1-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one
CID 154102669
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
CID 12641155

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate (CID 70452071) is methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(-c2ccc(O)c(CC=C(C)C)c2)cc1.
What is the InChIKey of methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate?
The InChIKey is IGQWKQAPKPFUHF-NTUHNPAUSA-N. The full InChI is InChI=1S/C21H22O3/c1-15(2)4-8-19-14-18(11-12-20(19)22)17-9-5-16(6-10-17)7-13-21(23)24-3/h4-7,9-14,22H,8H2,1-3H3/b13-7+.
What are the key properties of methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate has a molecular weight of 322.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 70452071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).