3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate

C27H27NO4 — CID 173317488

IUPAC3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate
SMILESO=C(OCCCc1cc2c(cc1OCc1ccccc1)CCCC2=NO)c1ccccc1
InChIInChI=1S/C27H27NO4/c29-27(21-11-5-2-6-12-21)31-16-8-14-23-17-24-22(13-7-15-25(24)28-30)18-26(23)32-19-20-9-3-1-4-10-20/h1-6,9-12,17-18,30H,7-8,13-16,19H2
InChIKeySIMQONLZVRLJRA-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.57
Rot. Bonds8

About 3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate

3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate (PubChem CID 173317488) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate.

Molecular Properties

Compound Name3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate
PubChem CID173317488
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate
SMILESO=C(OCCCc1cc2c(cc1OCc1ccccc1)CCCC2=NO)c1ccccc1
InChIInChI=1S/C27H27NO4/c29-27(21-11-5-2-6-12-21)31-16-8-14-23-17-24-22(13-7-15-25(24)28-30)18-26(23)32-19-20-9-3-1-4-10-20/h1-6,9-12,17-18,30H,7-8,13-16,19H2
InChIKeySIMQONLZVRLJRA-UHFFFAOYSA-N
XLogP5.57
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 165350338
N-[5-(methoxymethyl)-6-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 85439199
3-hydroxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 14676204
6-phenylmethoxy-2,3-dihydro-1H-inden-5-ol
CID 13059019
methyl 4-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 151712376
5-oxo-2,3-bis(phenylmethoxy)-6,7,8,9-tetrahydrobenzo[7]annulene-6-carboxylic acid
CID 19841246
3-phenylpropyl 3-hydroxybenzoate
CID 16641326
4-[(6-phenyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
CID 155520617
3-phenylpropyl 4-chlorobenzoate
CID 576426
methyl 3-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13318628
3-[2-(dibenzylamino)phenyl]propyl benzoate
CID 67667221
benzyl benzoate
CID 2345

Frequently Asked Questions

What is the IUPAC name of 3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate?
The IUPAC name of 3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate (CID 173317488) is 3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate.
What is the SMILES notation for 3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate?
The canonical SMILES for 3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate is O=C(OCCCc1cc2c(cc1OCc1ccccc1)CCCC2=NO)c1ccccc1.
What is the InChIKey of 3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate?
The InChIKey is SIMQONLZVRLJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4/c29-27(21-11-5-2-6-12-21)31-16-8-14-23-17-24-22(13-7-15-25(24)28-30)18-26(23)32-19-20-9-3-1-4-10-20/h1-6,9-12,17-18,30H,7-8,13-16,19H2.
What are the key properties of 3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate?
3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate has a molecular weight of 429.52 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-hydroxyimino-3-phenylmethoxy-6,7-dihydro-5H-naphthalen-2-yl)propyl benzoate is sourced from PubChem (CID 173317488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).