6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane

C20H20ClFO3 — CID 142920549

IUPAC6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane
SMILESCC.CC(F)C1Oc2cc(-c3ccccc3)c(Cl)cc2C=C1C(=O)O
InChIInChI=1S/C18H14ClFO3.C2H6/c1-10(20)17-14(18(21)22)7-12-8-15(19)13(9-16(12)23-17)11-5-3-2-4-6-11;1-2/h2-10,17H,1H3,(H,21,22);1-2H3
InChIKeyZLZVIGBDZFQDRF-UHFFFAOYSA-N
MW362.83 g/mol
LogP5.62
Rot. Bonds3

About 6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane

6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane (PubChem CID 142920549) has the molecular formula C20H20ClFO3 and a molecular weight of 362.83 g/mol. Its IUPAC name is 6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane.

Molecular Properties

Compound Name6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane
PubChem CID142920549
Molecular FormulaC20H20ClFO3
Molecular Weight362.83 g/mol
Exact Mass362.11
IUPAC Name6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane
SMILESCC.CC(F)C1Oc2cc(-c3ccccc3)c(Cl)cc2C=C1C(=O)O
InChIInChI=1S/C18H14ClFO3.C2H6/c1-10(20)17-14(18(21)22)7-12-8-15(19)13(9-16(12)23-17)11-5-3-2-4-6-11;1-2/h2-10,17H,1H3,(H,21,22);1-2H3
InChIKeyZLZVIGBDZFQDRF-UHFFFAOYSA-N
XLogP5.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.83
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-7-propan-2-yl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 10471276
6-chloro-7-ethyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142971023
6,8-dichloro-2-(1,2-difluoroethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142848529
6-chloro-7-[methyl(2-methylpropyl)amino]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53316645
(2S)-2-(trifluoromethyl)-2H-benzo[g]chromene-3-carboxylic acid
CID 54085707
7-(2-bromoethyl)-6-chloro-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 151572709
6-chloro-7-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934653
6-(difluoromethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 12018480
6-chloro-7-[(3-chloro-2-methoxy-5-methylphenyl)methyl]-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934614
(3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one
CID 124524772
6-chloro-7-(2-cyclohexylethyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid;ethane
CID 142947240
2-chloro-4-methyl-6-phenylbenzoic acid
CID 90976650

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane?
The IUPAC name of 6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane (CID 142920549) is 6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane.
What is the SMILES notation for 6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane?
The canonical SMILES for 6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane is CC.CC(F)C1Oc2cc(-c3ccccc3)c(Cl)cc2C=C1C(=O)O.
What is the InChIKey of 6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane?
The InChIKey is ZLZVIGBDZFQDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFO3.C2H6/c1-10(20)17-14(18(21)22)7-12-8-15(19)13(9-16(12)23-17)11-5-3-2-4-6-11;1-2/h2-10,17H,1H3,(H,21,22);1-2H3.
What are the key properties of 6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane?
6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane has a molecular weight of 362.83 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(1-fluoroethyl)-7-phenyl-2H-chromene-3-carboxylic acid;ethane is sourced from PubChem (CID 142920549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).