[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C19H17Cl2NO4 — CID 8640640

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C19H17Cl2NO4/c1-11-15(21)3-2-4-16(11)22-18(23)10-26-19(24)13-7-12-8-14(20)5-6-17(12)25-9-13/h2-6,8,13H,7,9-10H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyDQWPENUVVSVQCT-CYBMUJFWSA-N
MW394.25 g/mol
LogP4.03
Rot. Bonds4

About [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8640640) has the molecular formula C19H17Cl2NO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8640640
Molecular FormulaC19H17Cl2NO4
Molecular Weight394.25 g/mol
Exact Mass393.05
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C19H17Cl2NO4/c1-11-15(21)3-2-4-16(11)22-18(23)10-26-19(24)13-7-12-8-14(20)5-6-17(12)25-9-13/h2-6,8,13H,7,9-10H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyDQWPENUVVSVQCT-CYBMUJFWSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate with MolForge

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641242
[2-(2-ethoxyanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640997
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641461
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641172
[2-(3-fluoroanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8642245
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621453
(2-benzamido-2-oxoethyl) 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420732
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648541
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
[2-(furan-2-carbonylamino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55460233
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647053

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8640640) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is Cc1c(Cl)cccc1NC(=O)COC(=O)[C@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is DQWPENUVVSVQCT-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17Cl2NO4/c1-11-15(21)3-2-4-16(11)22-18(23)10-26-19(24)13-7-12-8-14(20)5-6-17(12)25-9-13/h2-6,8,13H,7,9-10H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 394.25 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8640640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).