7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one

C19H16ClFO3 — CID 2244077

IUPAC7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCc3ccc(F)cc3Cl)c(C)c2oc1=O
InChIInChI=1S/C19H16ClFO3/c1-10-11(2)19(22)24-18-12(3)17(7-6-15(10)18)23-9-13-4-5-14(21)8-16(13)20/h4-8H,9H2,1-3H3
InChIKeyGNZFAQIGPFQJBX-UHFFFAOYSA-N
MW346.79 g/mol
LogP5.09
Rot. Bonds3

About 7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one

7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one (PubChem CID 2244077) has the molecular formula C19H16ClFO3 and a molecular weight of 346.79 g/mol. Its IUPAC name is 7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one.

Molecular Properties

Compound Name7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one
PubChem CID2244077
Molecular FormulaC19H16ClFO3
Molecular Weight346.79 g/mol
Exact Mass346.08
IUPAC Name7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCc3ccc(F)cc3Cl)c(C)c2oc1=O
InChIInChI=1S/C19H16ClFO3/c1-10-11(2)19(22)24-18-12(3)17(7-6-15(10)18)23-9-13-4-5-14(21)8-16(13)20/h4-8H,9H2,1-3H3
InChIKeyGNZFAQIGPFQJBX-UHFFFAOYSA-N
XLogP5.09
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.79
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-methoxyphenyl)methoxy]-3,4,8-trimethylchromen-2-one
CID 800958
3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 1307087
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963509
1-[(2-chloro-4-fluorophenyl)methoxy]-2,4-dimethylbenzene
CID 60627601
8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2252859
3-[(2-chloro-4-fluorophenyl)methoxy]-6-methylpyridine-2-carbaldehyde
CID 78929205
1-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-fluorophenyl]ethanone
CID 115610625
3,5-dichloro-4-[(2-chloro-4-fluorophenyl)methoxy]-2,6-dimethylpyridine
CID 134064787
[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanamine
CID 60879629
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644
[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methanol
CID 28825760
4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxybenzohydrazide
CID 91681857

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one?
The IUPAC name of 7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one (CID 2244077) is 7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one.
What is the SMILES notation for 7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one?
The canonical SMILES for 7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one is Cc1c(C)c2ccc(OCc3ccc(F)cc3Cl)c(C)c2oc1=O.
What is the InChIKey of 7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one?
The InChIKey is GNZFAQIGPFQJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFO3/c1-10-11(2)19(22)24-18-12(3)17(7-6-15(10)18)23-9-13-4-5-14(21)8-16(13)20/h4-8H,9H2,1-3H3.
What are the key properties of 7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one?
7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one has a molecular weight of 346.79 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-4-fluorophenyl)methoxy]-3,4,8-trimethylchromen-2-one is sourced from PubChem (CID 2244077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).