(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide

C26H20ClNO4 — CID 6559057

IUPAC(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
SMILESCc1ccc(NC(=O)[C@]23C(=O)Oc4ccccc4[C@H]2[C@]3(C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20ClNO4/c1-15-7-13-18(14-8-15)28-23(30)26-21(19-5-3-4-6-20(19)32-24(26)31)25(26,2)22(29)16-9-11-17(27)12-10-16/h3-14,21H,1-2H3,(H,28,30)/t21-,25+,26-/m0/s1
InChIKeyFYMSBJFVTRXSRW-BYXVTNLJSA-N
MW445.90 g/mol
LogP5.18
Rot. Bonds4

About (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide

(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide (PubChem CID 6559057) has the molecular formula C26H20ClNO4 and a molecular weight of 445.90 g/mol. Its IUPAC name is (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide.

Molecular Properties

Compound Name(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
PubChem CID6559057
Molecular FormulaC26H20ClNO4
Molecular Weight445.90 g/mol
Exact Mass445.11
IUPAC Name(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
SMILESCc1ccc(NC(=O)[C@]23C(=O)Oc4ccccc4[C@H]2[C@]3(C)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20ClNO4/c1-15-7-13-18(14-8-15)28-23(30)26-21(19-5-3-4-6-20(19)32-24(26)31)25(26,2)22(29)16-9-11-17(27)12-10-16/h3-14,21H,1-2H3,(H,28,30)/t21-,25+,26-/m0/s1
InChIKeyFYMSBJFVTRXSRW-BYXVTNLJSA-N
XLogP5.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.90
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6558674
(1S,1aR,7bR)-1-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98358806
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one
CID 41009220
(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98071727
(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98068927
(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 6546658
(1S,1aS,7bS)-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 7586863
(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 7303503
methyl (1R,1aS,7bS)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 27044156
(13S,14R,15S)-13-acetyl-14-methyl-14-(4-methylbenzoyl)-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaen-12-one
CID 1267888
methyl (13S,14R,15S)-14-methyl-14-(4-methylbenzoyl)-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 1265812
1-(2,2-dimethylpropanoyl)-N-(4-methylphenyl)-2-oxo-1,7b-dihydrocyclopropa[c]chromene-1a-carboxamide
CID 5301483

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The IUPAC name of (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide (CID 6559057) is (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide.
What is the SMILES notation for (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The canonical SMILES for (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide is Cc1ccc(NC(=O)[C@]23C(=O)Oc4ccccc4[C@H]2[C@]3(C)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The InChIKey is FYMSBJFVTRXSRW-BYXVTNLJSA-N. The full InChI is InChI=1S/C26H20ClNO4/c1-15-7-13-18(14-8-15)28-23(30)26-21(19-5-3-4-6-20(19)32-24(26)31)25(26,2)22(29)16-9-11-17(27)12-10-16/h3-14,21H,1-2H3,(H,28,30)/t21-,25+,26-/m0/s1.
What are the key properties of (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide has a molecular weight of 445.90 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide is sourced from PubChem (CID 6559057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).