(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C18H14ClNO3 — CID 8647223

IUPAC(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESN#Cc1ccccc1COC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C18H14ClNO3/c19-16-5-6-17-14(8-16)7-15(11-22-17)18(21)23-10-13-4-2-1-3-12(13)9-20/h1-6,8,15H,7,10-11H2/t15-/m0/s1
InChIKeyGVRBQJAOKMAKKQ-HNNXBMFYSA-N
MW327.77 g/mol
LogP3.51
Rot. Bonds3

About (2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8647223) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is (2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8647223
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESN#Cc1ccccc1COC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C18H14ClNO3/c19-16-5-6-17-14(8-16)7-15(11-22-17)18(21)23-10-13-4-2-1-3-12(13)9-20/h1-6,8,15H,7,10-11H2/t15-/m0/s1
InChIKeyGVRBQJAOKMAKKQ-HNNXBMFYSA-N
XLogP3.51
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of (2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8647223) is (2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for (2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for (2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is N#Cc1ccccc1COC(=O)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of (2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is GVRBQJAOKMAKKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c19-16-5-6-17-14(8-16)7-15(11-22-17)18(21)23-10-13-4-2-1-3-12(13)9-20/h1-6,8,15H,7,10-11H2/t15-/m0/s1.
What are the key properties of (2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 327.77 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8647223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).