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

C15H19ClO3 — CID 117454477

IUPAC3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid
SMILESCOc1c(Cl)cc2c(c1CCC(=O)O)CCCCC2
InChIInChI=1S/C15H19ClO3/c1-19-15-12(7-8-14(17)18)11-6-4-2-3-5-10(11)9-13(15)16/h9H,2-8H2,1H3,(H,17,18)
InChIKeyOUENQGVFNDDPTC-UHFFFAOYSA-N
MW282.77 g/mol
LogP3.63
Rot. Bonds4

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

3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid (PubChem CID 117454477) has the molecular formula C15H19ClO3 and a molecular weight of 282.77 g/mol. Its IUPAC name is 3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid
PubChem CID117454477
Molecular FormulaC15H19ClO3
Molecular Weight282.77 g/mol
Exact Mass282.10
IUPAC Name3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid
SMILESCOc1c(Cl)cc2c(c1CCC(=O)O)CCCCC2
InChIInChI=1S/C15H19ClO3/c1-19-15-12(7-8-14(17)18)11-6-4-2-3-5-10(11)9-13(15)16/h9H,2-8H2,1H3,(H,17,18)
InChIKeyOUENQGVFNDDPTC-UHFFFAOYSA-N
XLogP3.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)methyl]cyclopropan-1-ol
CID 117450858
1-[(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]cyclopropan-1-ol
CID 117420830
2-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117425129
6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid
CID 171787802
1-[2-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]piperazine
CID 117493733
1-[(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperazine
CID 117475519
2-amino-2-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)ethanol
CID 117427965
3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal
CID 117496049
2-amino-2-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)ethanol
CID 117392843
1-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)cyclopentan-1-amine
CID 117448992
2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid
CID 117454483
3-(5-chloro-2,3-difluoro-4-methoxyphenyl)propanoic acid
CID 117379989

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid?
The IUPAC name of 3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid (CID 117454477) is 3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid.
What is the SMILES notation for 3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid?
The canonical SMILES for 3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid is COc1c(Cl)cc2c(c1CCC(=O)O)CCCCC2.
What is the InChIKey of 3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid?
The InChIKey is OUENQGVFNDDPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3/c1-19-15-12(7-8-14(17)18)11-6-4-2-3-5-10(11)9-13(15)16/h9H,2-8H2,1H3,(H,17,18).
What are the key properties of 3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid?
3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid has a molecular weight of 282.77 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanoic acid is sourced from PubChem (CID 117454477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).