[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C16H14ClNO4 — CID 27344036

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1COc2ccc(Cl)cc2C1)c1ccc[nH]1
InChIInChI=1S/C16H14ClNO4/c17-12-3-4-15-10(7-12)6-11(8-21-15)16(20)22-9-14(19)13-2-1-5-18-13/h1-5,7,11,18H,6,8-9H2/t11-/m0/s1
InChIKeyZMOXCDPIKRANDC-NSHDSACASA-N
MW319.74 g/mol
LogP2.65
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 27344036) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID27344036
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1COc2ccc(Cl)cc2C1)c1ccc[nH]1
InChIInChI=1S/C16H14ClNO4/c17-12-3-4-15-10(7-12)6-11(8-21-15)16(20)22-9-14(19)13-2-1-5-18-13/h1-5,7,11,18H,6,8-9H2/t11-/m0/s1
InChIKeyZMOXCDPIKRANDC-NSHDSACASA-N
XLogP2.65
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate with MolForge

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Related Compounds

ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
[2-(4-ethoxyphenyl)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645373
(2-benzamido-2-oxoethyl) 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420732
[2-(N-ethylanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641682
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647537
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641537
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641822
[2-(furan-2-carbonylamino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55460233
[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648208
[2-(3-fluoroanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8642245

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 27344036) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is O=C(COC(=O)[C@@H]1COc2ccc(Cl)cc2C1)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is ZMOXCDPIKRANDC-NSHDSACASA-N. The full InChI is InChI=1S/C16H14ClNO4/c17-12-3-4-15-10(7-12)6-11(8-21-15)16(20)22-9-14(19)13-2-1-5-18-13/h1-5,7,11,18H,6,8-9H2/t11-/m0/s1.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 319.74 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 27344036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).