propyl 3,4-dihydro-2H-chromene-3-carboxylate

C13H16O3 — CID 60731106

IUPACpropyl 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCCOC(=O)C1COc2ccccc2C1
InChIInChI=1S/C13H16O3/c1-2-7-15-13(14)11-8-10-5-3-4-6-12(10)16-9-11/h3-6,11H,2,7-9H2,1H3
InChIKeyTWBKTHUFYOPCTP-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.19
Rot. Bonds3

About propyl 3,4-dihydro-2H-chromene-3-carboxylate

propyl 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 60731106) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is propyl 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namepropyl 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID60731106
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namepropyl 3,4-dihydro-2H-chromene-3-carboxylate
SMILESCCCOC(=O)C1COc2ccccc2C1
InChIInChI=1S/C13H16O3/c1-2-7-15-13(14)11-8-10-5-3-4-6-12(10)16-9-11/h3-6,11H,2,7-9H2,1H3
InChIKeyTWBKTHUFYOPCTP-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylate
CID 65397872
cyclohexylmethyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55429666
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638835
(4,6-diamino-1,3,5-triazin-2-yl)methyl (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381650
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
(4-ethoxycarbonylphenyl) (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9455774
propyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902748
[2-(3,4-dimethylphenyl)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381608
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
3,4-dihydro-2H-chromene-3-carboxylic acid
CID 162072408
(2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 42920781
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638836

Frequently Asked Questions

What is the IUPAC name of propyl 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of propyl 3,4-dihydro-2H-chromene-3-carboxylate (CID 60731106) is propyl 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for propyl 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for propyl 3,4-dihydro-2H-chromene-3-carboxylate is CCCOC(=O)C1COc2ccccc2C1.
What is the InChIKey of propyl 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is TWBKTHUFYOPCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-7-15-13(14)11-8-10-5-3-4-6-12(10)16-9-11/h3-6,11H,2,7-9H2,1H3.
What are the key properties of propyl 3,4-dihydro-2H-chromene-3-carboxylate?
propyl 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 60731106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).