3-benzyl-6-chloro-2H-chromene

C16H13ClO — CID 45273259

IUPAC3-benzyl-6-chloro-2H-chromene
SMILESClc1ccc2c(c1)C=C(Cc1ccccc1)CO2
InChIInChI=1S/C16H13ClO/c17-15-6-7-16-14(10-15)9-13(11-18-16)8-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2
InChIKeyFFATYMSZROPJDS-UHFFFAOYSA-N
MW256.73 g/mol
LogP4.36
Rot. Bonds2

About 3-benzyl-6-chloro-2H-chromene

3-benzyl-6-chloro-2H-chromene (PubChem CID 45273259) has the molecular formula C16H13ClO and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-benzyl-6-chloro-2H-chromene.

Molecular Properties

Compound Name3-benzyl-6-chloro-2H-chromene
PubChem CID45273259
Molecular FormulaC16H13ClO
Molecular Weight256.73 g/mol
Exact Mass256.07
IUPAC Name3-benzyl-6-chloro-2H-chromene
SMILESClc1ccc2c(c1)C=C(Cc1ccccc1)CO2
InChIInChI=1S/C16H13ClO/c17-15-6-7-16-14(10-15)9-13(11-18-16)8-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2
InChIKeyFFATYMSZROPJDS-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-chloro-2H-chromene?
The IUPAC name of 3-benzyl-6-chloro-2H-chromene (CID 45273259) is 3-benzyl-6-chloro-2H-chromene.
What is the SMILES notation for 3-benzyl-6-chloro-2H-chromene?
The canonical SMILES for 3-benzyl-6-chloro-2H-chromene is Clc1ccc2c(c1)C=C(Cc1ccccc1)CO2.
What is the InChIKey of 3-benzyl-6-chloro-2H-chromene?
The InChIKey is FFATYMSZROPJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO/c17-15-6-7-16-14(10-15)9-13(11-18-16)8-12-4-2-1-3-5-12/h1-7,9-10H,8,11H2.
What are the key properties of 3-benzyl-6-chloro-2H-chromene?
3-benzyl-6-chloro-2H-chromene has a molecular weight of 256.73 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-2H-chromene is sourced from PubChem (CID 45273259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).