(7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide

C27H22ClNO4 — CID 92669108

IUPAC(7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2)oc2ccc3c(c12)C(=O)C[C@@](C)(c1ccc(Cl)cc1)O3
InChIInChI=1S/C27H22ClNO4/c1-16-23-21(32-25(16)26(31)29-15-17-6-4-3-5-7-17)12-13-22-24(23)20(30)14-27(2,33-22)18-8-10-19(28)11-9-18/h3-13H,14-15H2,1-2H3,(H,29,31)/t27-/m0/s1
InChIKeyJUUYWRAXTKSOAT-MHZLTWQESA-N
MW459.93 g/mol
LogP6.21
Rot. Bonds4

About (7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide

(7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide (PubChem CID 92669108) has the molecular formula C27H22ClNO4 and a molecular weight of 459.93 g/mol. Its IUPAC name is (7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide.

Molecular Properties

Compound Name(7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
PubChem CID92669108
Molecular FormulaC27H22ClNO4
Molecular Weight459.93 g/mol
Exact Mass459.12
IUPAC Name(7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2)oc2ccc3c(c12)C(=O)C[C@@](C)(c1ccc(Cl)cc1)O3
InChIInChI=1S/C27H22ClNO4/c1-16-23-21(32-25(16)26(31)29-15-17-6-4-3-5-7-17)12-13-22-24(23)20(30)14-27(2,33-22)18-8-10-19(28)11-9-18/h3-13H,14-15H2,1-2H3,(H,29,31)/t27-/m0/s1
InChIKeyJUUYWRAXTKSOAT-MHZLTWQESA-N
XLogP6.21
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide with MolForge

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Related Compounds

(7R)-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-N-(thiophen-2-ylmethyl)-8H-furo[3,2-f]chromene-2-carboxamide
CID 92669143
(7R)-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-N-[[(2R)-oxolan-2-yl]methyl]-8H-furo[3,2-f]chromene-2-carboxamide
CID 92669134
(7R)-7-(4-chlorophenyl)-1,7-dimethyl-2-(morpholine-4-carbonyl)-8H-furo[3,2-f]chromen-9-one
CID 92669098
(7S)-7-(4-chlorophenyl)-2-(4-ethylpiperazine-1-carbonyl)-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one
CID 92669104
(7S)-N-(2-chlorophenyl)-7-(4-fluorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 92669162
N-[2-(4-chlorophenyl)ethyl]-7-ethyl-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 23601780
(7S)-7-(4-chlorophenyl)-2-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one
CID 98467339
N-(2,6-dimethylphenyl)-7-(4-fluorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 23601750
(7R)-7-(4-fluorophenyl)-1,7-dimethyl-N-(4-methylphenyl)-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 92669200
1,7,7-trimethyl-9-oxo-N-(pyridin-2-ylmethyl)-8H-furo[3,2-f]chromene-2-carboxamide
CID 20886081
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-9-oxospiro[8H-furo[3,2-f]chromene-7,1'-cycloheptane]-2-carboxamide
CID 22511366
N-[(5-bromo-2-methoxyphenyl)methyl]-1,7,7-trimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide
CID 20886080

Frequently Asked Questions

What is the IUPAC name of (7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide?
The IUPAC name of (7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide (CID 92669108) is (7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide.
What is the SMILES notation for (7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide?
The canonical SMILES for (7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide is Cc1c(C(=O)NCc2ccccc2)oc2ccc3c(c12)C(=O)C[C@@](C)(c1ccc(Cl)cc1)O3.
What is the InChIKey of (7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide?
The InChIKey is JUUYWRAXTKSOAT-MHZLTWQESA-N. The full InChI is InChI=1S/C27H22ClNO4/c1-16-23-21(32-25(16)26(31)29-15-17-6-4-3-5-7-17)12-13-22-24(23)20(30)14-27(2,33-22)18-8-10-19(28)11-9-18/h3-13H,14-15H2,1-2H3,(H,29,31)/t27-/m0/s1.
What are the key properties of (7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide?
(7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide has a molecular weight of 459.93 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-benzyl-7-(4-chlorophenyl)-1,7-dimethyl-9-oxo-8H-furo[3,2-f]chromene-2-carboxamide is sourced from PubChem (CID 92669108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).