[1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate

C20H18ClNO4 — CID 55443843

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
SMILESCc1cccc(NC(=O)C(C)OC(=O)C2=Cc3cc(Cl)ccc3OC2)c1
InChIInChI=1S/C20H18ClNO4/c1-12-4-3-5-17(8-12)22-19(23)13(2)26-20(24)15-9-14-10-16(21)6-7-18(14)25-11-15/h3-10,13H,11H2,1-2H3,(H,22,23)
InChIKeyXIDYJCZXAZMYAZ-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.99
Rot. Bonds4

About [1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate

[1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate (PubChem CID 55443843) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
PubChem CID55443843
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
SMILESCc1cccc(NC(=O)C(C)OC(=O)C2=Cc3cc(Cl)ccc3OC2)c1
InChIInChI=1S/C20H18ClNO4/c1-12-4-3-5-17(8-12)22-19(23)13(2)26-20(24)15-9-14-10-16(21)6-7-18(14)25-11-15/h3-10,13H,11H2,1-2H3,(H,22,23)
InChIKeyXIDYJCZXAZMYAZ-UHFFFAOYSA-N
XLogP3.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443951
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443762
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 46641408
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8742525
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 40754288
[1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 42900975
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8744007
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8743997
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate
CID 55443990
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787381
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2H-chromene-3-carboxylate
CID 8745271
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2H-chromene-3-carboxylate
CID 8744452

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate (CID 55443843) is [1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate is Cc1cccc(NC(=O)C(C)OC(=O)C2=Cc3cc(Cl)ccc3OC2)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
The InChIKey is XIDYJCZXAZMYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-12-4-3-5-17(8-12)22-19(23)13(2)26-20(24)15-9-14-10-16(21)6-7-18(14)25-11-15/h3-10,13H,11H2,1-2H3,(H,22,23).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate?
[1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate has a molecular weight of 371.82 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] 6-chloro-2H-chromene-3-carboxylate is sourced from PubChem (CID 55443843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).