3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol

C20H22O2 — CID 6446720

IUPAC3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol
SMILESCOc1cc(O)cc(/C=C/c2ccccc2)c1CC=C(C)C
InChIInChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10+
InChIKeyNFAWEPOBHKEHPO-ZHACJKMWSA-N
MW294.39 g/mol
LogP5.08
Rot. Bonds5

About 3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol

3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol (PubChem CID 6446720) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol.

Molecular Properties

Compound Name3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol
PubChem CID6446720
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol
SMILESCOc1cc(O)cc(/C=C/c2ccccc2)c1CC=C(C)C
InChIInChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10+
InChIKeyNFAWEPOBHKEHPO-ZHACJKMWSA-N
XLogP5.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.39
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol?
The IUPAC name of 3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol (CID 6446720) is 3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol.
What is the SMILES notation for 3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol?
The canonical SMILES for 3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol is COc1cc(O)cc(/C=C/c2ccccc2)c1CC=C(C)C.
What is the InChIKey of 3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol?
The InChIKey is NFAWEPOBHKEHPO-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H22O2/c1-15(2)9-12-19-17(13-18(21)14-20(19)22-3)11-10-16-7-5-4-6-8-16/h4-11,13-14,21H,12H2,1-3H3/b11-10+.
What are the key properties of 3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol?
3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol has a molecular weight of 294.39 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-methylbut-2-enyl)-5-[(E)-2-phenylethenyl]phenol is sourced from PubChem (CID 6446720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).