6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

C26H23NO3 — CID 42633468

IUPAC6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)C1Nc2c(COc3ccc(-c4ccccc4)cc3)cccc2C2C=CCC12
InChIInChI=1S/C26H23NO3/c28-26(29)25-23-11-5-9-21(23)22-10-4-8-19(24(22)27-25)16-30-20-14-12-18(13-15-20)17-6-2-1-3-7-17/h1-10,12-15,21,23,25,27H,11,16H2,(H,28,29)
InChIKeyLZKDYKSPFHXRPK-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.47
Rot. Bonds5

About 6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (PubChem CID 42633468) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
PubChem CID42633468
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid
SMILESO=C(O)C1Nc2c(COc3ccc(-c4ccccc4)cc3)cccc2C2C=CCC12
InChIInChI=1S/C26H23NO3/c28-26(29)25-23-11-5-9-21(23)22-10-4-8-19(24(22)27-25)16-30-20-14-12-18(13-15-20)17-6-2-1-3-7-17/h1-10,12-15,21,23,25,27H,11,16H2,(H,28,29)
InChIKeyLZKDYKSPFHXRPK-UHFFFAOYSA-N
XLogP5.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The IUPAC name of 6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid (CID 42633468) is 6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The canonical SMILES for 6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is O=C(O)C1Nc2c(COc3ccc(-c4ccccc4)cc3)cccc2C2C=CCC12.
What is the InChIKey of 6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
The InChIKey is LZKDYKSPFHXRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c28-26(29)25-23-11-5-9-21(23)22-10-4-8-19(24(22)27-25)16-30-20-14-12-18(13-15-20)17-6-2-1-3-7-17/h1-10,12-15,21,23,25,27H,11,16H2,(H,28,29).
What are the key properties of 6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid?
6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid has a molecular weight of 397.47 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-phenylphenoxy)methyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid is sourced from PubChem (CID 42633468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).