1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol

C26H22O4 — CID 102084118

IUPAC1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol
SMILESCOc1cc(C(O)C#Cc2ccccc2)c(C(O)C#Cc2ccccc2)cc1OC
InChIInChI=1S/C26H22O4/c1-29-25-17-21(23(27)15-13-19-9-5-3-6-10-19)22(18-26(25)30-2)24(28)16-14-20-11-7-4-8-12-20/h3-12,17-18,23-24,27-28H,1-2H3
InChIKeyDWAQWDJFCCNWNJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.87
Rot. Bonds4

About 1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol

1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol (PubChem CID 102084118) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol.

Molecular Properties

Compound Name1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol
PubChem CID102084118
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Name1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol
SMILESCOc1cc(C(O)C#Cc2ccccc2)c(C(O)C#Cc2ccccc2)cc1OC
InChIInChI=1S/C26H22O4/c1-29-25-17-21(23(27)15-13-19-9-5-3-6-10-19)22(18-26(25)30-2)24(28)16-14-20-11-7-4-8-12-20/h3-12,17-18,23-24,27-28H,1-2H3
InChIKeyDWAQWDJFCCNWNJ-UHFFFAOYSA-N
XLogP3.87
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[2-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]phenyl]-3-phenylprop-2-yn-1-ol
CID 95988930
(1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol
CID 101388609
1-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-ol
CID 67563046
3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol
CID 58626146
1-(2-bromophenyl)-3-phenylprop-2-yn-1-ol
CID 11957893
1-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-phenylprop-2-yn-1-ol
CID 135073993
1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol
CID 67067891
(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
CID 130635679
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
(1S)-1-(furan-3-yl)-3-phenylprop-2-yn-1-ol
CID 11579298
[3-phenyl-1-(3,4,5-trimethoxyphenyl)prop-2-ynyl] acetate
CID 25111612
methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate
CID 15659536

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol?
The IUPAC name of 1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol (CID 102084118) is 1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol.
What is the SMILES notation for 1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol?
The canonical SMILES for 1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol is COc1cc(C(O)C#Cc2ccccc2)c(C(O)C#Cc2ccccc2)cc1OC.
What is the InChIKey of 1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol?
The InChIKey is DWAQWDJFCCNWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4/c1-29-25-17-21(23(27)15-13-19-9-5-3-6-10-19)22(18-26(25)30-2)24(28)16-14-20-11-7-4-8-12-20/h3-12,17-18,23-24,27-28H,1-2H3.
What are the key properties of 1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol?
1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol has a molecular weight of 398.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol is sourced from PubChem (CID 102084118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).