(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate

C26H19BrO5 — CID 98071727

IUPAC(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
SMILESCc1ccc(C(=O)[C@@]2(C)[C@H]3c4ccccc4OC(=O)[C@@]32C(=O)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C26H19BrO5/c1-15-7-9-16(10-8-15)22(28)25(2)21-19-5-3-4-6-20(19)32-24(30)26(21,25)23(29)31-18-13-11-17(27)12-14-18/h3-14,21H,1-2H3/t21-,25-,26+/m1/s1
InChIKeyGKTYJXHLNRCVOJ-QGDZQMKYSA-N
MW491.34 g/mol
LogP5.25
Rot. Bonds4

About (4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate

(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate (PubChem CID 98071727) has the molecular formula C26H19BrO5 and a molecular weight of 491.34 g/mol. Its IUPAC name is (4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
PubChem CID98071727
Molecular FormulaC26H19BrO5
Molecular Weight491.34 g/mol
Exact Mass490.04
IUPAC Name(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
SMILESCc1ccc(C(=O)[C@@]2(C)[C@H]3c4ccccc4OC(=O)[C@@]32C(=O)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C26H19BrO5/c1-15-7-9-16(10-8-15)22(28)25(2)21-19-5-3-4-6-20(19)32-24(30)26(21,25)23(29)31-18-13-11-17(27)12-14-18/h3-14,21H,1-2H3/t21-,25-,26+/m1/s1
InChIKeyGKTYJXHLNRCVOJ-QGDZQMKYSA-N
XLogP5.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.34
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl (1R,1aS,7bS)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 27044156
ethyl (1R,1aS,7bR)-6-bromo-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98063031
(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 7303503
(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98068927
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6559057
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
(1S,1aS,7bS)-1a-[(1S,1aS,7bR)-1-benzoyl-6-bromo-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carbonyl]-1-benzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 124909984
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
(1R,1aR,7bS)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98354549
1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 3347281
(1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98065428
(1S,1aR,7bR)-1a-acetyl-1-ethyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 6546658

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The IUPAC name of (4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate (CID 98071727) is (4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate.
What is the SMILES notation for (4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The canonical SMILES for (4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate is Cc1ccc(C(=O)[C@@]2(C)[C@H]3c4ccccc4OC(=O)[C@@]32C(=O)Oc2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
The InChIKey is GKTYJXHLNRCVOJ-QGDZQMKYSA-N. The full InChI is InChI=1S/C26H19BrO5/c1-15-7-9-16(10-8-15)22(28)25(2)21-19-5-3-4-6-20(19)32-24(30)26(21,25)23(29)31-18-13-11-17(27)12-14-18/h3-14,21H,1-2H3/t21-,25-,26+/m1/s1.
What are the key properties of (4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate?
(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate has a molecular weight of 491.34 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate is sourced from PubChem (CID 98071727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).