benzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate

C18H17FO3 — CID 19094446

IUPACbenzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCC1CC(C(=O)OCc2ccccc2)c2ccc(F)cc2O1
InChIInChI=1S/C18H17FO3/c1-12-9-16(15-8-7-14(19)10-17(15)22-12)18(20)21-11-13-5-3-2-4-6-13/h2-8,10,12,16H,9,11H2,1H3
InChIKeyOUZKHCWNBGAXGO-UHFFFAOYSA-N
MW300.33 g/mol
LogP3.82
Rot. Bonds3

About benzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate

benzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate (PubChem CID 19094446) has the molecular formula C18H17FO3 and a molecular weight of 300.33 g/mol. Its IUPAC name is benzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate.

Molecular Properties

Compound Namebenzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate
PubChem CID19094446
Molecular FormulaC18H17FO3
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Namebenzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate
SMILESCC1CC(C(=O)OCc2ccccc2)c2ccc(F)cc2O1
InChIInChI=1S/C18H17FO3/c1-12-9-16(15-8-7-14(19)10-17(15)22-12)18(20)21-11-13-5-3-2-4-6-13/h2-8,10,12,16H,9,11H2,1H3
InChIKeyOUZKHCWNBGAXGO-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate?
The IUPAC name of benzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate (CID 19094446) is benzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate.
What is the SMILES notation for benzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate?
The canonical SMILES for benzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate is CC1CC(C(=O)OCc2ccccc2)c2ccc(F)cc2O1.
What is the InChIKey of benzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate?
The InChIKey is OUZKHCWNBGAXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3/c1-12-9-16(15-8-7-14(19)10-17(15)22-12)18(20)21-11-13-5-3-2-4-6-13/h2-8,10,12,16H,9,11H2,1H3.
What are the key properties of benzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate?
benzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate has a molecular weight of 300.33 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-fluoro-2-methyl-3,4-dihydro-2H-chromene-4-carboxylate is sourced from PubChem (CID 19094446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).