[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate

C23H19ClO3 — CID 118903640

IUPAC[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate
SMILESO=C[C@]1(COC(=O)c2cccc3ccccc23)CCCc2cc(Cl)ccc21
InChIInChI=1S/C23H19ClO3/c24-18-10-11-21-17(13-18)7-4-12-23(21,14-25)15-27-22(26)20-9-3-6-16-5-1-2-8-19(16)20/h1-3,5-6,8-11,13-14H,4,7,12,15H2/t23-/m0/s1
InChIKeyODLYPHXOZASVRG-QHCPKHFHSA-N
MW378.86 g/mol
LogP5.12
Rot. Bonds4

About [(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate

[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate (PubChem CID 118903640) has the molecular formula C23H19ClO3 and a molecular weight of 378.86 g/mol. Its IUPAC name is [(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate
PubChem CID118903640
Molecular FormulaC23H19ClO3
Molecular Weight378.86 g/mol
Exact Mass378.10
IUPAC Name[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate
SMILESO=C[C@]1(COC(=O)c2cccc3ccccc23)CCCc2cc(Cl)ccc21
InChIInChI=1S/C23H19ClO3/c24-18-10-11-21-17(13-18)7-4-12-23(21,14-25)15-27-22(26)20-9-3-6-16-5-1-2-8-19(16)20/h1-3,5-6,8-11,13-14H,4,7,12,15H2/t23-/m0/s1
InChIKeyODLYPHXOZASVRG-QHCPKHFHSA-N
XLogP5.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate
CID 175152702
[(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate
CID 148786266
1-amino-6-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83911212
(2,5-dichlorophenyl)-naphthalen-1-ylmethanone
CID 43167267
(2-chloro-6-fluorophenyl)methyl naphthalene-1-carboxylate
CID 954125
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287
[(E)-but-2-enyl] naphthalene-1-carboxylate
CID 15424069
cyanomethyl naphthalene-1-carboxylate
CID 2477503
[2-(naphthalen-1-ylamino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619913
[1-(aminomethyl)cyclohexyl]-naphthalen-1-ylmethanone
CID 116600777
bis(carbon dioxide);[(1R)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methanol;[(1S)-6-chloro-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]methanol
CID 161269898
ethyl 2-chloro-4-[[(1R)-6-chloro-1-(dimethoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methoxy]-5-nitrobenzoate
CID 162456155

Frequently Asked Questions

What is the IUPAC name of [(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate?
The IUPAC name of [(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate (CID 118903640) is [(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate.
What is the SMILES notation for [(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate?
The canonical SMILES for [(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate is O=C[C@]1(COC(=O)c2cccc3ccccc23)CCCc2cc(Cl)ccc21.
What is the InChIKey of [(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate?
The InChIKey is ODLYPHXOZASVRG-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19ClO3/c24-18-10-11-21-17(13-18)7-4-12-23(21,14-25)15-27-22(26)20-9-3-6-16-5-1-2-8-19(16)20/h1-3,5-6,8-11,13-14H,4,7,12,15H2/t23-/m0/s1.
What are the key properties of [(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate?
[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate is sourced from PubChem (CID 118903640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).