4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol

C28H30O3 — CID 143470826

IUPAC4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol
SMILESCC#Cc1ccc(C(CCCC)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.CO
InChIInChI=1S/C27H26O2.CH4O/c1-3-5-7-26(21-10-8-20(6-4-2)9-11-21)27(22-12-16-24(28)17-13-22)23-14-18-25(29)19-15-23;1-2/h8-19,28-29H,3,5,7H2,1-2H3;2H,1H3
InChIKeyUSKLXCJNWTXENY-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.23
Rot. Bonds6

About 4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol

4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol (PubChem CID 143470826) has the molecular formula C28H30O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol.

Molecular Properties

Compound Name4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol
PubChem CID143470826
Molecular FormulaC28H30O3
Molecular Weight414.55 g/mol
Exact Mass414.22
IUPAC Name4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol
SMILESCC#Cc1ccc(C(CCCC)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.CO
InChIInChI=1S/C27H26O2.CH4O/c1-3-5-7-26(21-10-8-20(6-4-2)9-11-21)27(22-12-16-24(28)17-13-22)23-14-18-25(29)19-15-23;1-2/h8-19,28-29H,3,5,7H2,1-2H3;2H,1H3
InChIKeyUSKLXCJNWTXENY-UHFFFAOYSA-N
XLogP6.23
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]phenyl]propanoic acid
CID 69293174
4-[1-(4-hydroxyphenyl)-2-(4-methylphenyl)pent-1-enyl]phenol
CID 143470528
4-(4-prop-1-ynyl-N-(4-prop-1-ynylphenyl)anilino)phenol
CID 144600373
4-[2-[3-(2-hydroxyethoxy)phenyl]-1-(4-hydroxyphenyl)hex-1-enyl]phenol
CID 16740010
4-[2-cyclopenta-1,3-dien-1-yl-1-(4-hydroxyphenyl)hept-1-enyl]phenol
CID 118056050
2-[4-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-methoxyphenoxy]acetic acid
CID 59869376
4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethanol;propan-1-ol
CID 161238047
4-[14-(2-aminoethylamino)-1,1-bis(4-hydroxyphenyl)tetradec-1-en-2-yl]phenol
CID 100918696
4-[(Z)-1-(4-aminophenyl)-2-methylpent-1-enyl]phenol
CID 145429967
(E)-3-[5-[1,1-bis(4-hydroxyphenyl)hex-1-en-2-yl]-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 16740066
N-[3-(4-hydroxyphenyl)prop-2-ynyl]-N-phenylpentanamide
CID 126509432
4-[(E)-4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol;hydrochloride
CID 172690267

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol?
The IUPAC name of 4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol (CID 143470826) is 4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol.
What is the SMILES notation for 4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol?
The canonical SMILES for 4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol is CC#Cc1ccc(C(CCCC)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1.CO.
What is the InChIKey of 4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol?
The InChIKey is USKLXCJNWTXENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O2.CH4O/c1-3-5-7-26(21-10-8-20(6-4-2)9-11-21)27(22-12-16-24(28)17-13-22)23-14-18-25(29)19-15-23;1-2/h8-19,28-29H,3,5,7H2,1-2H3;2H,1H3.
What are the key properties of 4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol?
4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol has a molecular weight of 414.55 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxyphenyl)-2-(4-prop-1-ynylphenyl)hex-1-enyl]phenol;methanol is sourced from PubChem (CID 143470826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).