5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one

C14H17ClO3 — CID 55109229

IUPAC5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCCOc1cc(Cl)c2c(c1OCC)C(=O)CCC2
InChIInChI=1S/C14H17ClO3/c1-3-17-12-8-10(15)9-6-5-7-11(16)13(9)14(12)18-4-2/h8H,3-7H2,1-2H3
InChIKeyMQNWEEKUSOOHPT-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.66
Rot. Bonds4

About 5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one

5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 55109229) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID55109229
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCCOc1cc(Cl)c2c(c1OCC)C(=O)CCC2
InChIInChI=1S/C14H17ClO3/c1-3-17-12-8-10(15)9-6-5-7-11(16)13(9)14(12)18-4-2/h8H,3-7H2,1-2H3
InChIKeyMQNWEEKUSOOHPT-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 13357311
8-bromo-5-ethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 62732048
5-chloro-7,8-diethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62737088
9-bromo-6,7-diethoxy-1,2-dihydro-3-benzoxepin-5-one
CID 55109182
4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62732047
[4-[(E)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 56692960
[4-[(Z)-[(3Z)-3-[(4-acetyloxy-3-chloro-5-ethoxyphenyl)methylidene]-2-oxocyclohexylidene]methyl]-2-chloro-6-ethoxyphenyl] acetate
CID 98220158
9-(3,5-dichloro-2-ethoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126060362
1,5-dichloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 63512509
4,7-diethoxy-2,3-dihydroinden-1-one
CID 10262901
3-chloro-4,5-diethoxybenzoate
CID 7326781
1-chloro-3,4-diethoxy-7-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
CID 62943527

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one (CID 55109229) is 5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one is CCOc1cc(Cl)c2c(c1OCC)C(=O)CCC2.
What is the InChIKey of 5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is MQNWEEKUSOOHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-3-17-12-8-10(15)9-6-5-7-11(16)13(9)14(12)18-4-2/h8H,3-7H2,1-2H3.
What are the key properties of 5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one?
5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 268.74 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 55109229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).