methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate

C18H16O3 — CID 71419584

IUPACmethyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate
SMILESCOC(=O)c1ccc(C(O)CC#Cc2ccccc2)cc1
InChIInChI=1S/C18H16O3/c1-21-18(20)16-12-10-15(11-13-16)17(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-13,17,19H,9H2,1H3
InChIKeyFYHAVLRZAWXCMW-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.95
Rot. Bonds3

About methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate

methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate (PubChem CID 71419584) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate
PubChem CID71419584
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Namemethyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate
SMILESCOC(=O)c1ccc(C(O)CC#Cc2ccccc2)cc1
InChIInChI=1S/C18H16O3/c1-21-18(20)16-12-10-15(11-13-16)17(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-13,17,19H,9H2,1H3
InChIKeyFYHAVLRZAWXCMW-UHFFFAOYSA-N
XLogP2.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.95
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

methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
CID 124565441
4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol
CID 166064511
methyl 4-[2-[2-(3-bromoprop-1-ynyl)phenyl]ethynyl]benzoate
CID 170457195
methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate
CID 71503765
methyl 4-[4-phenyl-2-(2-phenylethynyl)but-1-en-3-ynyl]benzoate
CID 101084979
methyl 4-[(2R)-4-[(2-hydroxy-2-phenylethyl)amino]butan-2-yl]benzoate;hydrochloride
CID 173443567
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-[(1S)-1-phenylsulfanylethyl]benzoate
CID 129404975
methyl 4-[(1R)-2-cyclopropyl-1-hydroxyethyl]benzoate
CID 129406904
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
methyl benzoate;propane-1,2,3-triol
CID 141209730

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate?
The IUPAC name of methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate (CID 71419584) is methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate.
What is the SMILES notation for methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate?
The canonical SMILES for methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate is COC(=O)c1ccc(C(O)CC#Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate?
The InChIKey is FYHAVLRZAWXCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-21-18(20)16-12-10-15(11-13-16)17(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-13,17,19H,9H2,1H3.
What are the key properties of methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate?
methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate has a molecular weight of 280.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate is sourced from PubChem (CID 71419584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).