4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile

C21H21NO3S — CID 162413069

IUPAC4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile
SMILESN#CCCCS(=O)(=O)C1=Cc2cc(OCc3ccccc3)ccc2CC1
InChIInChI=1S/C21H21NO3S/c22-12-4-5-13-26(23,24)21-11-9-18-8-10-20(14-19(18)15-21)25-16-17-6-2-1-3-7-17/h1-3,6-8,10,14-15H,4-5,9,11,13,16H2
InChIKeyDLQWRHKVMWHRFP-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.27
Rot. Bonds7

About 4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile

4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile (PubChem CID 162413069) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile.

Molecular Properties

Compound Name4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile
PubChem CID162413069
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile
SMILESN#CCCCS(=O)(=O)C1=Cc2cc(OCc3ccccc3)ccc2CC1
InChIInChI=1S/C21H21NO3S/c22-12-4-5-13-26(23,24)21-11-9-18-8-10-20(14-19(18)15-21)25-16-17-6-2-1-3-7-17/h1-3,6-8,10,14-15H,4-5,9,11,13,16H2
InChIKeyDLQWRHKVMWHRFP-UHFFFAOYSA-N
XLogP4.27
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)methylidene]hydroxylamine
CID 85289014
CID 176987273
CID 176987273
6-phenylmethoxy-3,4-dihydronaphthalene-2-carbaldehyde
CID 10778027
3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-triene-7-carbonitrile
CID 59448572
3-phenylmethoxy-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-one
CID 118324757
2,6-bis(phenylmethoxy)anthracene-9,10-dione
CID 147621413
1,1-dimethyl-5-phenylmethoxy-2,3-dihydroindol-1-ium
CID 76846919
5-[(4-methoxyphenyl)methoxy]-2-phenyl-1H-indene
CID 153469877
5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanenitrile
CID 54965695
2-benzyl-5-phenylmethoxy-1,3-dihydroisoindole
CID 171397259
6-phenylmethoxy-2,3-dihydro-1H-indole
CID 18932839
4-(4-phenylmethoxyphenyl)pentanenitrile
CID 83932950

Frequently Asked Questions

What is the IUPAC name of 4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile?
The IUPAC name of 4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile (CID 162413069) is 4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile.
What is the SMILES notation for 4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile?
The canonical SMILES for 4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile is N#CCCCS(=O)(=O)C1=Cc2cc(OCc3ccccc3)ccc2CC1.
What is the InChIKey of 4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile?
The InChIKey is DLQWRHKVMWHRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c22-12-4-5-13-26(23,24)21-11-9-18-8-10-20(14-19(18)15-21)25-16-17-6-2-1-3-7-17/h1-3,6-8,10,14-15H,4-5,9,11,13,16H2.
What are the key properties of 4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile?
4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile has a molecular weight of 367.47 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-phenylmethoxy-3,4-dihydronaphthalen-2-yl)sulfonyl]butanenitrile is sourced from PubChem (CID 162413069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).