3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

C19H18F3NO5 — CID 150210672

IUPAC3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)C=C(O)C(C(F)(F)F)=CC1O)c1cccc2c1CCCC2
InChIInChI=1S/C19H18F3NO5/c20-19(21,22)13-8-15(25)18(17(27)28,9-14(13)24)23-16(26)12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9,15,24-25H,1-2,4,6H2,(H,23,26)(H,27,28)
InChIKeyFRKQGBPONKHQTD-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.42
Rot. Bonds3

About 3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 150210672) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is 3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID150210672
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)C=C(O)C(C(F)(F)F)=CC1O)c1cccc2c1CCCC2
InChIInChI=1S/C19H18F3NO5/c20-19(21,22)13-8-15(25)18(17(27)28,9-14(13)24)23-16(26)12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9,15,24-25H,1-2,4,6H2,(H,23,26)(H,27,28)
InChIKeyFRKQGBPONKHQTD-UHFFFAOYSA-N
XLogP2.42
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 150210672) is 3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(NC1(C(=O)O)C=C(O)C(C(F)(F)F)=CC1O)c1cccc2c1CCCC2.
What is the InChIKey of 3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is FRKQGBPONKHQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c20-19(21,22)13-8-15(25)18(17(27)28,9-14(13)24)23-16(26)12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-9,15,24-25H,1-2,4,6H2,(H,23,26)(H,27,28).
What are the key properties of 3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 397.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-1-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 150210672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).