(E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one

C21H22O3 — CID 18178547

IUPAC(E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one
SMILESCOc1cc(OCC=C(C)C)ccc1/C=C/C(=O)c1ccccc1
InChIInChI=1S/C21H22O3/c1-16(2)13-14-24-19-11-9-18(21(15-19)23-3)10-12-20(22)17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3/b12-10+
InChIKeyYTQPPAWQVLNRGE-ZRDIBKRKSA-N
MW322.40 g/mol
LogP4.94
Rot. Bonds7

About (E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one

(E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one (PubChem CID 18178547) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is (E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one
PubChem CID18178547
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name(E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one
SMILESCOc1cc(OCC=C(C)C)ccc1/C=C/C(=O)c1ccccc1
InChIInChI=1S/C21H22O3/c1-16(2)13-14-24-19-11-9-18(21(15-19)23-3)10-12-20(22)17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3/b12-10+
InChIKeyYTQPPAWQVLNRGE-ZRDIBKRKSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
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

2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]-2-methoxyphenoxy]acetic acid
CID 9448690
(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(E)-3-(2,4-dimethoxyphenyl)-1-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10131464
(E)-3-(4-ethoxy-2-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 177371055
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049
3-(2-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3292811
2-[4-[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 8827183
(E)-3-(2,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19557240
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
(E)-3-(2,4-diethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 139826664
(Z)-3-[4-[2-[2-[4-[(E)-2-carboxyethenyl]-3-methoxyphenoxy]ethoxy]ethoxy]-2-methoxyphenyl]prop-2-enoic acid
CID 89026724
2-[5-(3-methylbut-2-enoxy)-2-[3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 5249

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one (CID 18178547) is (E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one is COc1cc(OCC=C(C)C)ccc1/C=C/C(=O)c1ccccc1.
What is the InChIKey of (E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one?
The InChIKey is YTQPPAWQVLNRGE-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H22O3/c1-16(2)13-14-24-19-11-9-18(21(15-19)23-3)10-12-20(22)17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3/b12-10+.
What are the key properties of (E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one?
(E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one has a molecular weight of 322.40 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 18178547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).