fluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole

C29H26F3N3O5 — CID 162033838

IUPACfluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.FC(F)F.c1ccc(-c2n[nH]nc2COc2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H15N3O.C9H10O4.CHF3/c1-2-7-15(8-3-1)19-18(20-22-21-19)13-23-17-11-10-14-6-4-5-9-16(14)12-17;1-9(8(12)13)4-2-3-6(5-9)7(10)11;2-1(3)4/h1-12H,13H2,(H,20,21,22);2-4H,5H2,1H3,(H,10,11)(H,12,13);1H
InChIKeyYWJPSAQAGZIJGK-UHFFFAOYSA-N
MW553.54 g/mol
LogP6.43
Rot. Bonds6

About fluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole

fluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole (PubChem CID 162033838) has the molecular formula C29H26F3N3O5 and a molecular weight of 553.54 g/mol. Its IUPAC name is fluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole.

Molecular Properties

Compound Namefluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole
PubChem CID162033838
Molecular FormulaC29H26F3N3O5
Molecular Weight553.54 g/mol
Exact Mass553.18
IUPAC Namefluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole
SMILESCC1(C(=O)O)C=CC=C(C(=O)O)C1.FC(F)F.c1ccc(-c2n[nH]nc2COc2ccc3ccccc3c2)cc1
InChIInChI=1S/C19H15N3O.C9H10O4.CHF3/c1-2-7-15(8-3-1)19-18(20-22-21-19)13-23-17-11-10-14-6-4-5-9-16(14)12-17;1-9(8(12)13)4-2-3-6(5-9)7(10)11;2-1(3)4/h1-12H,13H2,(H,20,21,22);2-4H,5H2,1H3,(H,10,11)(H,12,13);1H
InChIKeyYWJPSAQAGZIJGK-UHFFFAOYSA-N
XLogP6.43
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.54
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-naphthalen-2-ylsulfonylpiperazine
CID 174440075
tert-butyl pyridine-2-carboxylate;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174380776
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-phenylcyclohexan-1-ol
CID 174747491
2-amino-4-methyl-6-(naphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 54851615
1-bromoprop-1-ene;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174371786
N'-(2-naphthalen-2-yloxyacetyl)-2-(4-phenylphenoxy)acetohydrazide
CID 4512962
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;2-(4-phenyldiazenylphenyl)ethyl carbamate
CID 174691339
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
ethynylcyclopropane;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159571959
5-[(6-chloronaphthalen-2-yl)oxymethyl]-2H-triazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155250325
3-methyl-4-naphthalen-2-yloxybut-2-enoic acid
CID 77005452
1-phenylmethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 22679065

Frequently Asked Questions

What is the IUPAC name of fluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole?
The IUPAC name of fluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole (CID 162033838) is fluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole.
What is the SMILES notation for fluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole?
The canonical SMILES for fluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole is CC1(C(=O)O)C=CC=C(C(=O)O)C1.FC(F)F.c1ccc(-c2n[nH]nc2COc2ccc3ccccc3c2)cc1.
What is the InChIKey of fluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole?
The InChIKey is YWJPSAQAGZIJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O.C9H10O4.CHF3/c1-2-7-15(8-3-1)19-18(20-22-21-19)13-23-17-11-10-14-6-4-5-9-16(14)12-17;1-9(8(12)13)4-2-3-6(5-9)7(10)11;2-1(3)4/h1-12H,13H2,(H,20,21,22);2-4H,5H2,1H3,(H,10,11)(H,12,13);1H.
What are the key properties of fluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole?
fluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole has a molecular weight of 553.54 g/mol, XLogP of 6.43, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoroform;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;4-(naphthalen-2-yloxymethyl)-5-phenyl-2H-triazole is sourced from PubChem (CID 162033838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).