(1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol

C18H18O3 — CID 101388609

IUPAC(1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol
SMILESCOc1ccc([C@@H](O)C#Cc2ccccc2)c(OC)c1C
InChIInChI=1S/C18H18O3/c1-13-17(20-2)12-10-15(18(13)21-3)16(19)11-9-14-7-5-4-6-8-14/h4-8,10,12,16,19H,1-3H3/t16-/m0/s1
InChIKeyZVMYQQPZKJMWKQ-INIZCTEOSA-N
MW282.34 g/mol
LogP3.10
Rot. Bonds3

About (1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol

(1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol (PubChem CID 101388609) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol
PubChem CID101388609
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol
SMILESCOc1ccc([C@@H](O)C#Cc2ccccc2)c(OC)c1C
InChIInChI=1S/C18H18O3/c1-13-17(20-2)12-10-15(18(13)21-3)16(19)11-9-14-7-5-4-6-8-14/h4-8,10,12,16,19H,1-3H3/t16-/m0/s1
InChIKeyZVMYQQPZKJMWKQ-INIZCTEOSA-N
XLogP3.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1-hydroxy-3-phenylprop-2-ynyl)-4,5-dimethoxyphenyl]-3-phenylprop-2-yn-1-ol
CID 102084118
1-(2,3-dimethoxy-4-nitrophenyl)-3-phenylprop-2-yn-1-ol
CID 67067891
(1R)-1-[2-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]phenyl]-3-phenylprop-2-yn-1-ol
CID 95988930
1-(2,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-ol
CID 67563046
1-(2,4-dimethoxy-3-methylphenyl)-1-hydroxy-3-methylbutan-2-one
CID 116835996
1,3-dimethoxy-2-methyl-4-phenoxybenzene
CID 22071605
3-(3-chloro-4-methoxyphenyl)-1-phenylprop-2-yn-1-ol
CID 58626146
1-(2-bromophenyl)-3-phenylprop-2-yn-1-ol
CID 11957893
1,2,3-trimethoxy-4-(2-phenylethynyl)benzene
CID 101461582
1-[2-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-phenylprop-2-yn-1-ol
CID 135073993
1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421350
1-methoxy-4-[(4-methoxy-2,3-dimethylphenyl)-(2-methoxyphenyl)methyl]-2,3-dimethylbenzene
CID 58297984

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol?
The IUPAC name of (1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol (CID 101388609) is (1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol.
What is the SMILES notation for (1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol?
The canonical SMILES for (1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol is COc1ccc([C@@H](O)C#Cc2ccccc2)c(OC)c1C.
What is the InChIKey of (1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol?
The InChIKey is ZVMYQQPZKJMWKQ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18O3/c1-13-17(20-2)12-10-15(18(13)21-3)16(19)11-9-14-7-5-4-6-8-14/h4-8,10,12,16,19H,1-3H3/t16-/m0/s1.
What are the key properties of (1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol?
(1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol has a molecular weight of 282.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,4-dimethoxy-3-methylphenyl)-3-phenylprop-2-yn-1-ol is sourced from PubChem (CID 101388609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).