(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate

C19H17ClO3 — CID 175152702

IUPAC(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC1(C=O)CCCc2cc(Cl)ccc21
InChIInChI=1S/C19H17ClO3/c1-13-5-2-3-7-16(13)18(22)23-19(12-21)10-4-6-14-11-15(20)8-9-17(14)19/h2-3,5,7-9,11-12H,4,6,10H2,1H3
InChIKeyQASZSAFNNZFMGM-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.24
Rot. Bonds3

About (6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate

(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate (PubChem CID 175152702) has the molecular formula C19H17ClO3 and a molecular weight of 328.80 g/mol. Its IUPAC name is (6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate.

Molecular Properties

Compound Name(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate
PubChem CID175152702
Molecular FormulaC19H17ClO3
Molecular Weight328.80 g/mol
Exact Mass328.09
IUPAC Name(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC1(C=O)CCCc2cc(Cl)ccc21
InChIInChI=1S/C19H17ClO3/c1-13-5-2-3-7-16(13)18(22)23-19(12-21)10-4-6-14-11-15(20)8-9-17(14)19/h2-3,5,7-9,11-12H,4,6,10H2,1H3
InChIKeyQASZSAFNNZFMGM-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.24
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

[(1R)-6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl]methyl naphthalene-1-carboxylate
CID 118903640
1-amino-6-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 83911212
ethyl 1-amino-5-chloro-2,3-dihydroindene-1-carboxylate
CID 56646988
7-chloro-4-ethyl-4-[2-(2-methylphenyl)ethyl]-2,3-dihydro-1H-naphthalene
CID 130382547
methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 139467780
[(1S)-6-chloro-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl 4-methylbenzoate
CID 148786266
tert-butyl N-(7-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl)carbamate
CID 122463522
(5-chloro-2-hydroxyphenyl)-(2-methylphenyl)methanone
CID 21463072
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
1-methoxy-5-methyl-2,3-dihydroindene-1-carbaldehyde
CID 105444249
N-[1-(4-chlorophenyl)cyclopropyl]-2-methylbenzamide
CID 113091060
(6-chloro-1-sulfanylidene-3,4-dihydroisoquinolin-2-yl)-(2-methylphenyl)methanone
CID 10734153

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate?
The IUPAC name of (6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate (CID 175152702) is (6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate.
What is the SMILES notation for (6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate?
The canonical SMILES for (6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate is Cc1ccccc1C(=O)OC1(C=O)CCCc2cc(Cl)ccc21.
What is the InChIKey of (6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate?
The InChIKey is QASZSAFNNZFMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO3/c1-13-5-2-3-7-16(13)18(22)23-19(12-21)10-4-6-14-11-15(20)8-9-17(14)19/h2-3,5,7-9,11-12H,4,6,10H2,1H3.
What are the key properties of (6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate?
(6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate has a molecular weight of 328.80 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1-formyl-3,4-dihydro-2H-naphthalen-1-yl) 2-methylbenzoate is sourced from PubChem (CID 175152702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).