(2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one

C19H19NO5S — CID 88822788

IUPAC(2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one
SMILESCS(=O)(=O)Cc1c(OCc2ccccc2)ccc2c1CC/C(=N/O)C2=O
InChIInChI=1S/C19H19NO5S/c1-26(23,24)12-16-14-7-9-17(20-22)19(21)15(14)8-10-18(16)25-11-13-5-3-2-4-6-13/h2-6,8,10,22H,7,9,11-12H2,1H3/b20-17-
InChIKeyLCOULPFPSQZMPV-JZJYNLBNSA-N
MW373.43 g/mol
LogP2.77
Rot. Bonds5

About (2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one

(2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one (PubChem CID 88822788) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is (2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one
PubChem CID88822788
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name(2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one
SMILESCS(=O)(=O)Cc1c(OCc2ccccc2)ccc2c1CC/C(=N/O)C2=O
InChIInChI=1S/C19H19NO5S/c1-26(23,24)12-16-14-7-9-17(20-22)19(21)15(14)8-10-18(16)25-11-13-5-3-2-4-6-13/h2-6,8,10,22H,7,9,11-12H2,1H3/b20-17-
InChIKeyLCOULPFPSQZMPV-JZJYNLBNSA-N
XLogP2.77
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-(methoxymethyl)-6-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 85439199
7-methyl-4-phenylmethoxy-2,3-dihydroinden-1-one
CID 171619861
N-[4-(2-methylsulfonylethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 76984535
5-methoxy-6-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 23385218
5-(methoxymethyl)-6-phenylmethoxy-2-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 13286576
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalene-1-carboxamide
CID 13067348
methylsulfonylmethoxymethylbenzene
CID 118027529
N-(6-amino-5-oxo-2-phenylmethoxy-7,8-dihydro-6H-naphthalen-1-yl)-N-methylbenzamide
CID 21425514
3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate
CID 173317488
9,10-dioxo-2-phenylmethoxyanthracene-1-carboxylic acid
CID 150017860
4-bromo-2-(4-methylsulfonylphenyl)-1-phenylmethoxybenzene
CID 170459918

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one (CID 88822788) is (2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one is CS(=O)(=O)Cc1c(OCc2ccccc2)ccc2c1CC/C(=N/O)C2=O.
What is the InChIKey of (2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one?
The InChIKey is LCOULPFPSQZMPV-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-26(23,24)12-16-14-7-9-17(20-22)19(21)15(14)8-10-18(16)25-11-13-5-3-2-4-6-13/h2-6,8,10,22H,7,9,11-12H2,1H3/b20-17-.
What are the key properties of (2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one?
(2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one has a molecular weight of 373.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-hydroxyimino-5-(methylsulfonylmethyl)-6-phenylmethoxy-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 88822788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).