2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid

C15H19ClO3 — CID 117454483

IUPAC2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid
SMILESCOc1c(C(C)C(=O)O)cc2c(c1Cl)CCCCC2
InChIInChI=1S/C15H19ClO3/c1-9(15(17)18)12-8-10-6-4-3-5-7-11(10)13(16)14(12)19-2/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyKWJKCKIVIIKNBC-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.81
Rot. Bonds3

About 2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid

2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid (PubChem CID 117454483) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid
PubChem CID117454483
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid
SMILESCOc1c(C(C)C(=O)O)cc2c(c1Cl)CCCCC2
InChIInChI=1S/C15H19ClO3/c1-9(15(17)18)12-8-10-6-4-3-5-7-11(10)13(16)14(12)19-2/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyKWJKCKIVIIKNBC-UHFFFAOYSA-N
XLogP3.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid with MolForge

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Related Compounds

2-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117390078
2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117481875
2-(7-chloro-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117354065
2-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117415319
1-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanol
CID 117456563
2-amino-3-(4-chloro-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117456121
1-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)ethanone
CID 84689437
2-(3-chloro-4-fluoro-2-methoxyphenyl)propanoic acid
CID 117337131
4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
CID 117343961
methyl 2-(4-chloro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyacetate
CID 117429650
2-[7-(4-chlorobenzoyl)-6-methoxy-2,3-dihydro-1-benzofuran-5-yl]propanoic acid
CID 21268705
2-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117425129

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid?
The IUPAC name of 2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid (CID 117454483) is 2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid.
What is the SMILES notation for 2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid?
The canonical SMILES for 2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid is COc1c(C(C)C(=O)O)cc2c(c1Cl)CCCCC2.
What is the InChIKey of 2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid?
The InChIKey is KWJKCKIVIIKNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-9(15(17)18)12-8-10-6-4-3-5-7-11(10)13(16)14(12)19-2/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid?
2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid has a molecular weight of 282.77 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid is sourced from PubChem (CID 117454483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).