(1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione

C24H17BrO3 — CID 10788893

IUPAC(1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione
SMILESCOc1ccc([C@]2(c3ccccc3)[C@@H]3C(=O)c4ccccc4C(=O)[C@@]32Br)cc1
InChIInChI=1S/C24H17BrO3/c1-28-17-13-11-16(12-14-17)23(15-7-3-2-4-8-15)21-20(26)18-9-5-6-10-19(18)22(27)24(21,23)25/h2-14,21H,1H3/t21-,23+,24-/m0/s1
InChIKeyJYHMSTVDQYMXBD-QTJGBDASSA-N
MW433.30 g/mol
LogP4.82
Rot. Bonds3

About (1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione

(1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione (PubChem CID 10788893) has the molecular formula C24H17BrO3 and a molecular weight of 433.30 g/mol. Its IUPAC name is (1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione.

Molecular Properties

Compound Name(1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione
PubChem CID10788893
Molecular FormulaC24H17BrO3
Molecular Weight433.30 g/mol
Exact Mass432.04
IUPAC Name(1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione
SMILESCOc1ccc([C@]2(c3ccccc3)[C@@H]3C(=O)c4ccccc4C(=O)[C@@]32Br)cc1
InChIInChI=1S/C24H17BrO3/c1-28-17-13-11-16(12-14-17)23(15-7-3-2-4-8-15)21-20(26)18-9-5-6-10-19(18)22(27)24(21,23)25/h2-14,21H,1H3/t21-,23+,24-/m0/s1
InChIKeyJYHMSTVDQYMXBD-QTJGBDASSA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione?
The IUPAC name of (1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione (CID 10788893) is (1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione.
What is the SMILES notation for (1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione?
The canonical SMILES for (1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione is COc1ccc([C@]2(c3ccccc3)[C@@H]3C(=O)c4ccccc4C(=O)[C@@]32Br)cc1.
What is the InChIKey of (1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione?
The InChIKey is JYHMSTVDQYMXBD-QTJGBDASSA-N. The full InChI is InChI=1S/C24H17BrO3/c1-28-17-13-11-16(12-14-17)23(15-7-3-2-4-8-15)21-20(26)18-9-5-6-10-19(18)22(27)24(21,23)25/h2-14,21H,1H3/t21-,23+,24-/m0/s1.
What are the key properties of (1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione?
(1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione has a molecular weight of 433.30 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aR,7aR)-1a-bromo-1-(4-methoxyphenyl)-1-phenyl-7aH-cyclopropa[b]naphthalene-2,7-dione is sourced from PubChem (CID 10788893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).