3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C21H18F2O3 — CID 1307087

IUPAC3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1c(OCc2ccc(F)cc2F)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C21H18F2O3/c1-12-19(25-11-13-6-7-14(22)10-18(13)23)9-8-16-15-4-2-3-5-17(15)21(24)26-20(12)16/h6-10H,2-5,11H2,1H3
InChIKeyDTSKGFIRCHKYTC-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.84
Rot. Bonds3

About 3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 1307087) has the molecular formula C21H18F2O3 and a molecular weight of 356.37 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID1307087
Molecular FormulaC21H18F2O3
Molecular Weight356.37 g/mol
Exact Mass356.12
IUPAC Name3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCc1c(OCc2ccc(F)cc2F)ccc2c3c(c(=O)oc12)CCCC3
InChIInChI=1S/C21H18F2O3/c1-12-19(25-11-13-6-7-14(22)10-18(13)23)9-8-16-15-4-2-3-5-17(15)21(24)26-20(12)16/h6-10H,2-5,11H2,1H3
InChIKeyDTSKGFIRCHKYTC-UHFFFAOYSA-N
XLogP4.84
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 1307087) is 3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is Cc1c(OCc2ccc(F)cc2F)ccc2c3c(c(=O)oc12)CCCC3.
What is the InChIKey of 3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is DTSKGFIRCHKYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O3/c1-12-19(25-11-13-6-7-14(22)10-18(13)23)9-8-16-15-4-2-3-5-17(15)21(24)26-20(12)16/h6-10H,2-5,11H2,1H3.
What are the key properties of 3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 356.37 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methoxy]-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 1307087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).