(3-cyanophenyl)methyl 2H-chromene-3-carboxylate

C18H13NO3 — CID 8746371

IUPAC(3-cyanophenyl)methyl 2H-chromene-3-carboxylate
SMILESN#Cc1cccc(COC(=O)C2=Cc3ccccc3OC2)c1
InChIInChI=1S/C18H13NO3/c19-10-13-4-3-5-14(8-13)11-22-18(20)16-9-15-6-1-2-7-17(15)21-12-16/h1-9H,11-12H2
InChIKeyFSNSCAPALLGVJX-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.08
Rot. Bonds3

About (3-cyanophenyl)methyl 2H-chromene-3-carboxylate

(3-cyanophenyl)methyl 2H-chromene-3-carboxylate (PubChem CID 8746371) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is (3-cyanophenyl)methyl 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(3-cyanophenyl)methyl 2H-chromene-3-carboxylate
PubChem CID8746371
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name(3-cyanophenyl)methyl 2H-chromene-3-carboxylate
SMILESN#Cc1cccc(COC(=O)C2=Cc3ccccc3OC2)c1
InChIInChI=1S/C18H13NO3/c19-10-13-4-3-5-14(8-13)11-22-18(20)16-9-15-6-1-2-7-17(15)21-12-16/h1-9H,11-12H2
InChIKeyFSNSCAPALLGVJX-UHFFFAOYSA-N
XLogP3.08
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-cyanophenyl)methyl 4-(4-hydroxyphenyl)benzoate
CID 7133515
benzyl 2-(2H-chromene-3-carbonylamino)acetate
CID 26646466
[2-(benzylamino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 24981343
(3-cyanophenyl)methyl 2-bromobenzoate
CID 7476786
(3-cyanophenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883134
(3-cyanophenyl)methyl 2-benzoylbenzoate
CID 7764333
(3-cyanophenyl)methyl 4-propan-2-ylbenzoate
CID 7969143
(3-cyanophenyl)methyl 4-amino-3-fluorobenzoate
CID 62682433
(3-cyanophenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 7744250
(3-cyanophenyl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738679
[2-(3,5-dichloroanilino)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8741886
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2H-chromene-3-carboxylate
CID 8746428

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl 2H-chromene-3-carboxylate?
The IUPAC name of (3-cyanophenyl)methyl 2H-chromene-3-carboxylate (CID 8746371) is (3-cyanophenyl)methyl 2H-chromene-3-carboxylate.
What is the SMILES notation for (3-cyanophenyl)methyl 2H-chromene-3-carboxylate?
The canonical SMILES for (3-cyanophenyl)methyl 2H-chromene-3-carboxylate is N#Cc1cccc(COC(=O)C2=Cc3ccccc3OC2)c1.
What is the InChIKey of (3-cyanophenyl)methyl 2H-chromene-3-carboxylate?
The InChIKey is FSNSCAPALLGVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c19-10-13-4-3-5-14(8-13)11-22-18(20)16-9-15-6-1-2-7-17(15)21-12-16/h1-9H,11-12H2.
What are the key properties of (3-cyanophenyl)methyl 2H-chromene-3-carboxylate?
(3-cyanophenyl)methyl 2H-chromene-3-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl 2H-chromene-3-carboxylate is sourced from PubChem (CID 8746371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).