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

C18H15NO3 — CID 42920781

IUPAC(2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate
SMILESN#Cc1ccccc1COC(=O)C1COc2ccccc2C1
InChIInChI=1S/C18H15NO3/c19-10-14-6-1-2-7-15(14)11-22-18(20)16-9-13-5-3-4-8-17(13)21-12-16/h1-8,16H,9,11-12H2
InChIKeyQAMWCQWCBPBDEU-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.85
Rot. Bonds3

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

(2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 42920781) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID42920781
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name(2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate
SMILESN#Cc1ccccc1COC(=O)C1COc2ccccc2C1
InChIInChI=1S/C18H15NO3/c19-10-14-6-1-2-7-15(14)11-22-18(20)16-9-13-5-3-4-8-17(13)21-12-16/h1-8,16H,9,11-12H2
InChIKeyQAMWCQWCBPBDEU-UHFFFAOYSA-N
XLogP2.85
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-cyanophenyl)methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647223
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381650
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381686
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
cyclohexylmethyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55429666
N-(2-cyanophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 60675908
(2-cyanophenyl)methyl carbamate
CID 66644204
[3-(trifluoromethyl)phenyl]methyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55441675
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638794
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46639086
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381608

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of (2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate (CID 42920781) is (2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for (2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for (2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate is N#Cc1ccccc1COC(=O)C1COc2ccccc2C1.
What is the InChIKey of (2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is QAMWCQWCBPBDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c19-10-14-6-1-2-7-15(14)11-22-18(20)16-9-13-5-3-4-8-17(13)21-12-16/h1-8,16H,9,11-12H2.
What are the key properties of (2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate?
(2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 42920781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).