[(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate

C20H21ClO3 — CID 148786266

IUPAC[(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@@]2(CO)CCCc3cc(Cl)ccc32)cc1
InChIInChI=1S/C20H21ClO3/c1-14-4-6-15(7-5-14)19(23)24-13-20(12-22)10-2-3-16-11-17(21)8-9-18(16)20/h4-9,11,22H,2-3,10,12-13H2,1H3/t20-/m0/s1
InChIKeyOLGZVCBUBSQVOT-FQEVSTJZSA-N
MW344.84 g/mol
LogP4.07
Rot. Bonds4

About [(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate

[(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate (PubChem CID 148786266) has the molecular formula C20H21ClO3 and a molecular weight of 344.84 g/mol. Its IUPAC name is [(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate
PubChem CID148786266
Molecular FormulaC20H21ClO3
Molecular Weight344.84 g/mol
Exact Mass344.12
IUPAC Name[(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate
SMILESCc1ccc(C(=O)OC[C@@]2(CO)CCCc3cc(Cl)ccc32)cc1
InChIInChI=1S/C20H21ClO3/c1-14-4-6-15(7-5-14)19(23)24-13-20(12-22)10-2-3-16-11-17(21)8-9-18(16)20/h4-9,11,22H,2-3,10,12-13H2,1H3/t20-/m0/s1
InChIKeyOLGZVCBUBSQVOT-FQEVSTJZSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate with MolForge

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Related Compounds

5-chloro-2,3-dihydro-1H-indene;ethane;1-(4-methylphenyl)ethanone
CID 155718370
1-amino-6-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83911212
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
tert-butyl 4-[[5-chloro-1-(hydroxymethyl)-2,3-dihydroinden-1-yl]methoxy]-3-nitrobenzoate
CID 130367465
6-chloro-1-(methoxymethyl)-3,4-dihydro-2H-naphthalen-1-amine
CID 105483573
ethyl 1-amino-5-chloro-2,3-dihydroindene-1-carboxylate
CID 56646988
[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate
CID 118903640
(1-amino-6-methyl-3,4-dihydro-2H-naphthalen-1-yl)methanol
CID 83907370
1-hydroxy-6-methyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83908874
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 2640652
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate
CID 175152702

Frequently Asked Questions

What is the IUPAC name of [(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate?
The IUPAC name of [(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate (CID 148786266) is [(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@@]2(CO)CCCc3cc(Cl)ccc32)cc1.
What is the InChIKey of [(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate?
The InChIKey is OLGZVCBUBSQVOT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21ClO3/c1-14-4-6-15(7-5-14)19(23)24-13-20(12-22)10-2-3-16-11-17(21)8-9-18(16)20/h4-9,11,22H,2-3,10,12-13H2,1H3/t20-/m0/s1.
What are the key properties of [(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate?
[(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate has a molecular weight of 344.84 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 148786266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).