(2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

C28H22Cl4F6O8 — CID 159483702

IUPAC(2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)Oc1c(Cl)cc2c(c1Cl)C=C(C(=O)O)C(C(F)(F)F)O2.CC(C)Oc1c(Cl)cc2c(c1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/2C14H11Cl2F3O4/c2*1-5(2)22-11-8(15)4-9-6(10(11)16)3-7(13(20)21)12(23-9)14(17,18)19/h2*3-5,12H,1-2H3,(H,20,21)/t12-;/m0./s1
InChIKeyLXHZRFQAGWQVMR-YDALLXLXSA-N
MW742.28 g/mol
LogP9.14
Rot. Bonds6

About (2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid

(2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (PubChem CID 159483702) has the molecular formula C28H22Cl4F6O8 and a molecular weight of 742.28 g/mol. Its IUPAC name is (2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
PubChem CID159483702
Molecular FormulaC28H22Cl4F6O8
Molecular Weight742.28 g/mol
Exact Mass740.00
IUPAC Name(2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
SMILESCC(C)Oc1c(Cl)cc2c(c1Cl)C=C(C(=O)O)C(C(F)(F)F)O2.CC(C)Oc1c(Cl)cc2c(c1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIInChI=1S/2C14H11Cl2F3O4/c2*1-5(2)22-11-8(15)4-9-6(10(11)16)3-7(13(20)21)12(23-9)14(17,18)19/h2*3-5,12H,1-2H3,(H,20,21)/t12-;/m0./s1
InChIKeyLXHZRFQAGWQVMR-YDALLXLXSA-N
XLogP9.14
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.28
LogP ≤ 59.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid with MolForge

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Related Compounds

5,7-dichloro-6-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11245248
6-chloro-5,7-dimethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11609224
6-chloro-7-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10471276
5,8-dichloro-6,7-dimethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11417441
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
5,6,7-trichloro-8-ethoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934820
(2S)-6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934514
sodium;6-chloro-5-(3-chlorophenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;hydride
CID 174500720
6-chloro-7-(2,4-dichloro-6-methylphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11430936
6-chloro-7-[methyl(2-methylpropyl)amino]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53316645
6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934614
5,6,7-trichloro-8-propoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934934

Frequently Asked Questions

What is the IUPAC name of (2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The IUPAC name of (2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid (CID 159483702) is (2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid.
What is the SMILES notation for (2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The canonical SMILES for (2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is CC(C)Oc1c(Cl)cc2c(c1Cl)C=C(C(=O)O)C(C(F)(F)F)O2.CC(C)Oc1c(Cl)cc2c(c1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2.
What is the InChIKey of (2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
The InChIKey is LXHZRFQAGWQVMR-YDALLXLXSA-N. The full InChI is InChI=1S/2C14H11Cl2F3O4/c2*1-5(2)22-11-8(15)4-9-6(10(11)16)3-7(13(20)21)12(23-9)14(17,18)19/h2*3-5,12H,1-2H3,(H,20,21)/t12-;/m0./s1.
What are the key properties of (2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid?
(2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid has a molecular weight of 742.28 g/mol, XLogP of 9.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;5,7-dichloro-6-propan-2-yloxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 159483702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).