[3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate

C27H21ClFNO4 — CID 86589194

IUPAC[3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(OC(=O)N3CCCc4ccccc43)ccc12
InChIInChI=1S/C27H21ClFNO4/c1-16-19-12-11-18(33-27(32)30-13-5-7-17-6-2-3-10-24(17)30)14-25(19)34-26(31)20(16)15-21-22(28)8-4-9-23(21)29/h2-4,6,8-12,14H,5,7,13,15H2,1H3
InChIKeyIAMDESHUWDHNSR-UHFFFAOYSA-N
MW477.92 g/mol
LogP6.44
Rot. Bonds3

About [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate

[3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 86589194) has the molecular formula C27H21ClFNO4 and a molecular weight of 477.92 g/mol. Its IUPAC name is [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Name[3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID86589194
Molecular FormulaC27H21ClFNO4
Molecular Weight477.92 g/mol
Exact Mass477.11
IUPAC Name[3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(OC(=O)N3CCCc4ccccc43)ccc12
InChIInChI=1S/C27H21ClFNO4/c1-16-19-12-11-18(33-27(32)30-13-5-7-17-6-2-3-10-24(17)30)14-25(19)34-26(31)20(16)15-21-22(28)8-4-9-23(21)29/h2-4,6,8-12,14H,5,7,13,15H2,1H3
InChIKeyIAMDESHUWDHNSR-UHFFFAOYSA-N
XLogP6.44
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.92
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate (CID 86589194) is [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate is Cc1c(Cc2c(F)cccc2Cl)c(=O)oc2cc(OC(=O)N3CCCc4ccccc43)ccc12.
What is the InChIKey of [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is IAMDESHUWDHNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClFNO4/c1-16-19-12-11-18(33-27(32)30-13-5-7-17-6-2-3-10-24(17)30)14-25(19)34-26(31)20(16)15-21-22(28)8-4-9-23(21)29/h2-4,6,8-12,14H,5,7,13,15H2,1H3.
What are the key properties of [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate?
[3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 477.92 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl] 3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 86589194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).