3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C20H19ClN2O4 — CID 27344234

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCCCn1c(=O)[nH]c2ccccc21)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C20H19ClN2O4/c21-15-6-7-18-13(11-15)10-14(12-27-18)19(24)26-9-3-8-23-17-5-2-1-4-16(17)22-20(23)25/h1-2,4-7,11,14H,3,8-10,12H2,(H,22,25)/t14-/m0/s1
InChIKeyAQFJPRBVKGXBNW-AWEZNQCLSA-N
MW386.84 g/mol
LogP3.17
Rot. Bonds5

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 27344234) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID27344234
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(OCCCn1c(=O)[nH]c2ccccc21)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C20H19ClN2O4/c21-15-6-7-18-13(11-15)10-14(12-27-18)19(24)26-9-3-8-23-17-5-2-1-4-16(17)22-20(23)25/h1-2,4-7,11,14H,3,8-10,12H2,(H,22,25)/t14-/m0/s1
InChIKeyAQFJPRBVKGXBNW-AWEZNQCLSA-N
XLogP3.17
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8640365
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8644801
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647535
(1-phenyltetrazol-5-yl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 27344350
(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647223
3-(5-chloro-2-oxo-3H-benzimidazol-1-yl)propyl carbamate
CID 3019462
[2-(6-amino-1-benzyl-3-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420908
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 27344036
(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

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 27344234) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is O=C(OCCCn1c(=O)[nH]c2ccccc21)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is AQFJPRBVKGXBNW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c21-15-6-7-18-13(11-15)10-14(12-27-18)19(24)26-9-3-8-23-17-5-2-1-4-16(17)22-20(23)25/h1-2,4-7,11,14H,3,8-10,12H2,(H,22,25)/t14-/m0/s1.
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 386.84 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 27344234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).