8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C19H13ClF3NO5 — CID 87889525

IUPAC8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOC(=O)c1cc(N)cc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)c1
InChIInChI=1S/C19H13ClF3NO5/c1-28-18(27)10-2-8(4-12(24)5-10)13-7-11(20)3-9-6-14(17(25)26)16(19(21,22)23)29-15(9)13/h2-7,16H,24H2,1H3,(H,25,26)
InChIKeyHJQRUHVHYJCORH-UHFFFAOYSA-N
MW427.76 g/mol
LogP4.17
Rot. Bonds3

About 8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 87889525) has the molecular formula C19H13ClF3NO5 and a molecular weight of 427.76 g/mol. Its IUPAC name is 8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID87889525
Molecular FormulaC19H13ClF3NO5
Molecular Weight427.76 g/mol
Exact Mass427.04
IUPAC Name8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCOC(=O)c1cc(N)cc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)c1
InChIInChI=1S/C19H13ClF3NO5/c1-28-18(27)10-2-8(4-12(24)5-10)13-7-11(20)3-9-6-14(17(25)26)16(19(21,22)23)29-15(9)13/h2-7,16H,24H2,1H3,(H,25,26)
InChIKeyHJQRUHVHYJCORH-UHFFFAOYSA-N
XLogP4.17
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.76
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-8-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11189854
6-chloro-8-(4-hydroxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11257238
(2S)-6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;6-chloro-8-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 159223038
6-chloro-8-(2-methoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 174366672
(2R)-6-chloro-8-methyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11533484
(2R)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934510
(2S)-6-chloro-8-ethenyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54232845
6-chloro-8-iodo-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethyl 6-chloro-8-prop-1-ynyl-2-(trifluoromethyl)-2H-chromene-3-carboxylate
CID 158056325
6-chloro-8-[(Z)-hydroxyiminomethyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 87939485
8-chloro-2-(trifluoromethyl)-6-trimethylsilyl-2H-chromene-3-carboxylic acid
CID 71731734
6-chloro-2-(1,1-difluoroethyl)-8-fluoro-2H-chromene-3-carboxylic acid
CID 142820888
6-hydroxy-8-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 158268069

Frequently Asked Questions

What is the IUPAC name of 8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of 8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 87889525) is 8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for 8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is COC(=O)c1cc(N)cc(-c2cc(Cl)cc3c2OC(C(F)(F)F)C(C(=O)O)=C3)c1.
What is the InChIKey of 8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is HJQRUHVHYJCORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO5/c1-28-18(27)10-2-8(4-12(24)5-10)13-7-11(20)3-9-6-14(17(25)26)16(19(21,22)23)29-15(9)13/h2-7,16H,24H2,1H3,(H,25,26).
What are the key properties of 8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 427.76 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-amino-5-methoxycarbonylphenyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 87889525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).