2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid

C13H15ClO4 — CID 143390413

IUPAC2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid
SMILESCOc1ccc2c(c1)C(O)(CC(=O)O)C(Cl)CC2
InChIInChI=1S/C13H15ClO4/c1-18-9-4-2-8-3-5-11(14)13(17,7-12(15)16)10(8)6-9/h2,4,6,11,17H,3,5,7H2,1H3,(H,15,16)
InChIKeyJBRCFOUXPXWTMM-UHFFFAOYSA-N
MW270.71 g/mol
LogP1.91
Rot. Bonds3

About 2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid

2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid (PubChem CID 143390413) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid
PubChem CID143390413
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid
SMILESCOc1ccc2c(c1)C(O)(CC(=O)O)C(Cl)CC2
InChIInChI=1S/C13H15ClO4/c1-18-9-4-2-8-3-5-11(14)13(17,7-12(15)16)10(8)6-9/h2,4,6,11,17H,3,5,7H2,1H3,(H,15,16)
InChIKeyJBRCFOUXPXWTMM-UHFFFAOYSA-N
XLogP1.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-yl)acetic acid
CID 115057293
2-(1,5-dimethoxy-2,3-dihydroinden-1-yl)acetic acid
CID 105497580
1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 70241546
2-[1-(aminomethyl)-5-methoxy-2,3-dihydroinden-1-yl]acetic acid
CID 83911976
7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopropane]-2-ol
CID 115010787
1-cyclopentyl-6-methoxy-2,3-dihydroinden-1-ol
CID 79374780
2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 13472347
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526
(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 10632089
7-methoxy-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 84620843
(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 58886884
2-(5-methoxy-3,3-dimethyl-1,2-dihydroinden-2-yl)acetic acid
CID 11172367

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid?
The IUPAC name of 2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid (CID 143390413) is 2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid.
What is the SMILES notation for 2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid?
The canonical SMILES for 2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid is COc1ccc2c(c1)C(O)(CC(=O)O)C(Cl)CC2.
What is the InChIKey of 2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid?
The InChIKey is JBRCFOUXPXWTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-18-9-4-2-8-3-5-11(14)13(17,7-12(15)16)10(8)6-9/h2,4,6,11,17H,3,5,7H2,1H3,(H,15,16).
What are the key properties of 2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid?
2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid has a molecular weight of 270.71 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetic acid is sourced from PubChem (CID 143390413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).