3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one

C14H14ClNO2 — CID 888501

IUPAC3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one
SMILESCc1ccc(NCCC(=O)c2ccco2)cc1Cl
InChIInChI=1S/C14H14ClNO2/c1-10-4-5-11(9-12(10)15)16-7-6-13(17)14-3-2-8-18-14/h2-5,8-9,16H,6-7H2,1H3
InChIKeyLHSUMKZOZJGKPD-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.93
Rot. Bonds5

About 3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one

3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one (PubChem CID 888501) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one
PubChem CID888501
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one
SMILESCc1ccc(NCCC(=O)c2ccco2)cc1Cl
InChIInChI=1S/C14H14ClNO2/c1-10-4-5-11(9-12(10)15)16-7-6-13(17)14-3-2-8-18-14/h2-5,8-9,16H,6-7H2,1H3
InChIKeyLHSUMKZOZJGKPD-UHFFFAOYSA-N
XLogP3.93
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one?
The IUPAC name of 3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one (CID 888501) is 3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one.
What is the SMILES notation for 3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one?
The canonical SMILES for 3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one is Cc1ccc(NCCC(=O)c2ccco2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one?
The InChIKey is LHSUMKZOZJGKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-10-4-5-11(9-12(10)15)16-7-6-13(17)14-3-2-8-18-14/h2-5,8-9,16H,6-7H2,1H3.
What are the key properties of 3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one?
3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one has a molecular weight of 263.72 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylanilino)-1-(furan-2-yl)propan-1-one is sourced from PubChem (CID 888501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).