2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C20H15ClF2O3 — CID 2210666

IUPAC2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(OCc3c(F)cccc3F)c(Cl)cc2c2c1CCCC2
InChIInChI=1S/C20H15ClF2O3/c21-15-8-13-11-4-1-2-5-12(11)20(24)26-18(13)9-19(15)25-10-14-16(22)6-3-7-17(14)23/h3,6-9H,1-2,4-5,10H2
InChIKeyJQFWGIZHVKYPAK-UHFFFAOYSA-N
MW376.79 g/mol
LogP5.18
Rot. Bonds3

About 2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 2210666) has the molecular formula C20H15ClF2O3 and a molecular weight of 376.79 g/mol. Its IUPAC name is 2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID2210666
Molecular FormulaC20H15ClF2O3
Molecular Weight376.79 g/mol
Exact Mass376.07
IUPAC Name2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESO=c1oc2cc(OCc3c(F)cccc3F)c(Cl)cc2c2c1CCCC2
InChIInChI=1S/C20H15ClF2O3/c21-15-8-13-11-4-1-2-5-12(11)20(24)26-18(13)9-19(15)25-10-14-16(22)6-3-7-17(14)23/h3,6-9H,1-2,4-5,10H2
InChIKeyJQFWGIZHVKYPAK-UHFFFAOYSA-N
XLogP5.18
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.79
LogP ≤ 55.18
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

8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 2252859
9-[(2-chloro-6-fluorophenyl)methoxy]-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3777908
2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetonitrile
CID 4914818
2-chloro-3-(3-methylbut-2-enoxy)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 705658
3-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoic acid
CID 20993147
(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) thiophene-2-carboxylate
CID 1191210
2-chloro-3-[3-(diethylamino)-2-hydroxypropoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 87716876
2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]-N-(pyridin-4-ylmethyl)acetamide
CID 4910911
(2S)-2-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoate
CID 6943031
2-chloro-3-[2-hydroxy-3-[(2-methylphenyl)-phenylmethoxy]propoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 155968592
(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-acetamido-3-(3-fluorophenyl)propanoate
CID 42234611
methyl (2R)-2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoate
CID 717399

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 2210666) is 2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is O=c1oc2cc(OCc3c(F)cccc3F)c(Cl)cc2c2c1CCCC2.
What is the InChIKey of 2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is JQFWGIZHVKYPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2O3/c21-15-8-13-11-4-1-2-5-12(11)20(24)26-18(13)9-19(15)25-10-14-16(22)6-3-7-17(14)23/h3,6-9H,1-2,4-5,10H2.
What are the key properties of 2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 376.79 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(2,6-difluorophenyl)methoxy]-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 2210666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).