2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid

C25H27NO5S — CID 175141793

IUPAC2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N2c3ccc(CC)cc3CCC2C2CC2)cc1C(=O)O
InChIInChI=1S/C25H27NO5S/c1-3-5-14-31-24-13-10-20(16-21(24)25(27)28)32(29,30)26-22(18-7-8-18)12-9-19-15-17(4-2)6-11-23(19)26/h6,10-11,13,15-16,18,22H,4,7-9,12,14H2,1-2H3,(H,27,28)
InChIKeyHAUWEMNJUZHGMT-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.27
Rot. Bonds7

About 2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid

2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid (PubChem CID 175141793) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is 2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
PubChem CID175141793
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
SMILESCC#CCOc1ccc(S(=O)(=O)N2c3ccc(CC)cc3CCC2C2CC2)cc1C(=O)O
InChIInChI=1S/C25H27NO5S/c1-3-5-14-31-24-13-10-20(16-21(24)25(27)28)32(29,30)26-22(18-7-8-18)12-9-19-15-17(4-2)6-11-23(19)26/h6,10-11,13,15-16,18,22H,4,7-9,12,14H2,1-2H3,(H,27,28)
InChIKeyHAUWEMNJUZHGMT-UHFFFAOYSA-N
XLogP4.27
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid?
The IUPAC name of 2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid (CID 175141793) is 2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid?
The canonical SMILES for 2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid is CC#CCOc1ccc(S(=O)(=O)N2c3ccc(CC)cc3CCC2C2CC2)cc1C(=O)O.
What is the InChIKey of 2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid?
The InChIKey is HAUWEMNJUZHGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-3-5-14-31-24-13-10-20(16-21(24)25(27)28)32(29,30)26-22(18-7-8-18)12-9-19-15-17(4-2)6-11-23(19)26/h6,10-11,13,15-16,18,22H,4,7-9,12,14H2,1-2H3,(H,27,28).
What are the key properties of 2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid?
2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid has a molecular weight of 453.56 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 175141793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).