4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol

C21H18O2 — CID 61029666

IUPAC4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol
SMILESOCCC#Cc1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C21H18O2/c22-15-7-6-12-20-19-11-5-4-10-18(19)13-14-21(20)23-16-17-8-2-1-3-9-17/h1-5,8-11,13-14,22H,7,15-16H2
InChIKeyOQRQZSOHWQEFOP-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.15
Rot. Bonds4

About 4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol

4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol (PubChem CID 61029666) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol.

Molecular Properties

Compound Name4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol
PubChem CID61029666
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol
SMILESOCCC#Cc1c(OCc2ccccc2)ccc2ccccc12
InChIInChI=1S/C21H18O2/c22-15-7-6-12-20-19-11-5-4-10-18(19)13-14-21(20)23-16-17-8-2-1-3-9-17/h1-5,8-11,13-14,22H,7,15-16H2
InChIKeyOQRQZSOHWQEFOP-UHFFFAOYSA-N
XLogP4.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-6-phenylmethoxyphenyl)but-3-yn-1-ol
CID 166771802
4-(2-pentan-2-yloxynaphthalen-1-yl)but-3-yn-1-ol
CID 107885344
1,2-bis(phenylmethoxy)naphthalene
CID 67710722
3-[2-(2,2,2-trifluoroethoxy)naphthalen-1-yl]prop-2-yn-1-ol
CID 61028637
methyl 6-(4-hydroxybut-1-ynyl)-3-phenylmethoxypyridine-2-carboxylate
CID 162785880
2-[1-[2-[[4-[[1-[2-(2-hydroxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethanol
CID 169258581
1-(3-chloroprop-1-ynyl)-2-(2-fluoroethoxy)naphthalene
CID 80696092
3-(2-hexoxynaphthalen-1-yl)prop-2-yn-1-ol
CID 61029540
6-phenylmethoxy-7-(3-phenylmethoxyprop-1-ynyl)-1H-indazole
CID 163259451
3-[2-(2-methylbutoxy)naphthalen-1-yl]prop-2-yn-1-ol
CID 62105890
N-[(2-phenylmethoxynaphthalen-1-yl)methylidene]hydroxylamine
CID 807879
4-(2-methyl-4-phenylmethoxyphenyl)but-3-yn-1-ol
CID 83134790

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol?
The IUPAC name of 4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol (CID 61029666) is 4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol.
What is the SMILES notation for 4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol?
The canonical SMILES for 4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol is OCCC#Cc1c(OCc2ccccc2)ccc2ccccc12.
What is the InChIKey of 4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol?
The InChIKey is OQRQZSOHWQEFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2/c22-15-7-6-12-20-19-11-5-4-10-18(19)13-14-21(20)23-16-17-8-2-1-3-9-17/h1-5,8-11,13-14,22H,7,15-16H2.
What are the key properties of 4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol?
4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol has a molecular weight of 302.37 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylmethoxynaphthalen-1-yl)but-3-yn-1-ol is sourced from PubChem (CID 61029666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).