4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol

C21H22O2 — CID 144804055

IUPAC4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol
SMILESC=C/C(=C\C=C/C)c1cccc(COc2ccc(O)cc2)c1C
InChIInChI=1S/C21H22O2/c1-4-6-8-17(5-2)21-10-7-9-18(16(21)3)15-23-20-13-11-19(22)12-14-20/h4-14,22H,2,15H2,1,3H3/b6-4-,17-8+
InChIKeyZUCBAHZVRVLZIT-VHRUWASDSA-N
MW306.41 g/mol
LogP5.43
Rot. Bonds6

About 4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol

4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol (PubChem CID 144804055) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol.

Molecular Properties

Compound Name4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol
PubChem CID144804055
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol
SMILESC=C/C(=C\C=C/C)c1cccc(COc2ccc(O)cc2)c1C
InChIInChI=1S/C21H22O2/c1-4-6-8-17(5-2)21-10-7-9-18(16(21)3)15-23-20-13-11-19(22)12-14-20/h4-14,22H,2,15H2,1,3H3/b6-4-,17-8+
InChIKeyZUCBAHZVRVLZIT-VHRUWASDSA-N
XLogP5.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-[(3E)-hexa-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]-1,2,3,4-tetrahydronaphthalene
CID 130316858
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]aniline
CID 144768170
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylbenzene
CID 142152757
4-[(2-bromophenyl)methoxy]phenol
CID 43143380
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-4-methylpyridin-3-ol
CID 89130139
4-[(2-chloro-3-fluorophenyl)methoxy]phenol
CID 112652557
phenol;4-prop-2-enoxyphenol
CID 70303777
3-[(4-hydroxyphenoxy)methyl]-1-benzofuran-7-ol
CID 117181099
4-(4-prop-2-enoxyphenyl)phenol
CID 14817245
3-[(4-ethylphenoxy)methyl]-2-methylaniline
CID 43509295
4-[(2-amino-3-pyridinyl)methoxy]phenol
CID 105469611
4-[4-[[2-[[4-(4-hydroxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylphenol
CID 22020849

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol?
The IUPAC name of 4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol (CID 144804055) is 4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol.
What is the SMILES notation for 4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol?
The canonical SMILES for 4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol is C=C/C(=C\C=C/C)c1cccc(COc2ccc(O)cc2)c1C.
What is the InChIKey of 4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol?
The InChIKey is ZUCBAHZVRVLZIT-VHRUWASDSA-N. The full InChI is InChI=1S/C21H22O2/c1-4-6-8-17(5-2)21-10-7-9-18(16(21)3)15-23-20-13-11-19(22)12-14-20/h4-14,22H,2,15H2,1,3H3/b6-4-,17-8+.
What are the key properties of 4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol?
4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol has a molecular weight of 306.41 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-2-methylphenyl]methoxy]phenol is sourced from PubChem (CID 144804055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).