4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one

C20H18Cl2FNO2 — CID 9377230

IUPAC4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN[C@@H](C)c3cc(F)c(Cl)cc3Cl)c2cc1C
InChIInChI=1S/C20H18Cl2FNO2/c1-10-4-15-13(6-20(25)26-19(15)5-11(10)2)9-24-12(3)14-7-18(23)17(22)8-16(14)21/h4-8,12,24H,9H2,1-3H3/t12-/m0/s1
InChIKeyCWMFLPBXVHOUFH-LBPRGKRZSA-N
MW394.27 g/mol
LogP5.71
Rot. Bonds4

About 4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one

4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one (PubChem CID 9377230) has the molecular formula C20H18Cl2FNO2 and a molecular weight of 394.27 g/mol. Its IUPAC name is 4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
PubChem CID9377230
Molecular FormulaC20H18Cl2FNO2
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN[C@@H](C)c3cc(F)c(Cl)cc3Cl)c2cc1C
InChIInChI=1S/C20H18Cl2FNO2/c1-10-4-15-13(6-20(25)26-19(15)5-11(10)2)9-24-12(3)14-7-18(23)17(22)8-16(14)21/h4-8,12,24H,9H2,1-3H3/t12-/m0/s1
InChIKeyCWMFLPBXVHOUFH-LBPRGKRZSA-N
XLogP5.71
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.27
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9377229
6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one
CID 4806215
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 8920388
4-[[1-(2-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one
CID 18086114
4-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-6,7-dimethylchromen-2-one
CID 84897970
1-(2,4-dichloro-5-fluorophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 103912719
4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8919865
4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 98443265
4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368836
4-[(4-chloro-2,5-dimethoxyanilino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 7516697
4-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368842
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one (CID 9377230) is 4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CN[C@@H](C)c3cc(F)c(Cl)cc3Cl)c2cc1C.
What is the InChIKey of 4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is CWMFLPBXVHOUFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18Cl2FNO2/c1-10-4-15-13(6-20(25)26-19(15)5-11(10)2)9-24-12(3)14-7-18(23)17(22)8-16(14)21/h4-8,12,24H,9H2,1-3H3/t12-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one?
4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 394.27 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 9377230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).