[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate

C19H14ClF2NO5 — CID 35386075

IUPAC[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESO=C(COC(=O)C1=Cc2ccccc2OC1)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C19H14ClF2NO5/c20-14-8-13(5-6-16(14)28-19(21)22)23-17(24)10-27-18(25)12-7-11-3-1-2-4-15(11)26-9-12/h1-8,19H,9-10H2,(H,23,24)
InChIKeyJSOBJIPDMYEDKN-UHFFFAOYSA-N
MW409.77 g/mol
LogP3.90
Rot. Bonds6

About [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate

[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate (PubChem CID 35386075) has the molecular formula C19H14ClF2NO5 and a molecular weight of 409.77 g/mol. Its IUPAC name is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate
PubChem CID35386075
Molecular FormulaC19H14ClF2NO5
Molecular Weight409.77 g/mol
Exact Mass409.05
IUPAC Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESO=C(COC(=O)C1=Cc2ccccc2OC1)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C19H14ClF2NO5/c20-14-8-13(5-6-16(14)28-19(21)22)23-17(24)10-27-18(25)12-7-11-3-1-2-4-15(11)26-9-12/h1-8,19H,9-10H2,(H,23,24)
InChIKeyJSOBJIPDMYEDKN-UHFFFAOYSA-N
XLogP3.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.77
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dichloroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741886
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8744397
[2-(3,4-difluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741788
[2-(4-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741779
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741795
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8821543
[2-(2-fluoroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8742118
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741829
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528284
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670838
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747947
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 18158022

Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate (CID 35386075) is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate is O=C(COC(=O)C1=Cc2ccccc2OC1)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate?
The InChIKey is JSOBJIPDMYEDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2NO5/c20-14-8-13(5-6-16(14)28-19(21)22)23-17(24)10-27-18(25)12-7-11-3-1-2-4-15(11)26-9-12/h1-8,19H,9-10H2,(H,23,24).
What are the key properties of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate?
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate has a molecular weight of 409.77 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 35386075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).